結合エネルギー Binding Energy

...The results indicate that the largest contribution to the binding energy is through conventional hydrogen bonds.....

...The molecular docking is performed to recognize the binding energy of the ligand with the dynamic site of protein.....

...The binding energy of both atomic oxygen and hydroxyl radical is found to correlate well with the d band center of Pt-skin atoms.....

...Furthermore, we found that arnicolide D (ARD), the most abundant and representative active compound of CM, could directly bind to Src with binding energy of -7.....

...Dipole moment, formation heat and binding energy were done via the methods (PM3 and ZINDO/S) at 25°C.....

...Among them, chondramide C3 (1) exhibited a binding energy which remained relatively constant when docked against most of the spike variants.....

...Theoretical calculations were used to obtain the binding energy and the values obtained were −481.....

...The variations in binding energy and mass spectra with temperature have been studied in the N-dimensional space.....

...Using the binary-mesa stellar evolution code we show that this energy deposition substantially reduces the binding energy of the envelope and causes its expansion.....

...The compound that had the best affinity was apigenin 7- O -(6- O -acetyl--D-glucopyranoside with concentration inhibition of 0,04033  and binding energy of -10,09 kcal/mol.....

...There are approximate linear correlations between the charge transfer effect and binding energy and between bonding distance and binding energy.....

...The adsorption and release experiment also showed a high efficiency of extracted acids in reducing the values of binding energy and maximum adsorption, and the humic acid was significantly higher than fulvic acid in reducing the values of binding energy and maximum adsorption by 81% and 17% respectively.....

...By increasing the chain length the binding energy between ligands and the QDs increases but its rate decreases due to the increase of steric hindrance between the ligands.....

...The bioactives from Andrographis paniculata, along with standard drugs as control were screened for their binding energy using AutoDock 4.....

...Theoretical calculation demonstrates that the introduction of Fe dopant into MOFs significantly reduces the binding energy of ∗O and ∗OOH intermedium during the OER progress.....

...In sharp contrast, since Z grows with the square-root of the binding energy of the dimer in the 1/(mαas) > 0 region, all of the higher-loop contributions are of similar order.....

...0 cm−1, and binding energy (D e) = 1.....

...During the oxidation of N-containing char, CO increases the binding energy of N of pyridine with adjacent C atoms, which is not conducive to the N precipitation.....

...By calculating the binding energy, some key residues near the active pocket were highlighted.....

...Molecular docking of the ligands showed mirabilin_G has binding energy -7.....

...Novel Corona virus-2 (Covid-19) is spreading and causing major damage around the globe and constantly increasing daily There is a prerequisite of expeditious development of safe and efficient drugs for such a contagious disease In this regard, utilization of a computational approach with an aim to provide potential enzyme inhibitors derived from natural resources will give a providential therapy The present study investigated one of the promising plants namely Glycyrrhiza glabra L It has various medicinal properties viz anti-inflammatory, anti-cancer, anti-demulcent, expectorant, etc In-Silico Analysis of liquiritin against SARS-CoV-2 Mpro was carried out using Autodock 4 2 6 and results were compared with presently prescribed drugs i e dexamethasone, remdesivir, hydroxychloroquine, and azithromycin The binding energy of liquiritin was found to be -6 62 kcal/mol It shows presence of hydrogen bond, hydrophobic interaction and electrostatic interaction with six active residues THR26, GLY143, CYS145, HIS 164, GLU166, and GLN189 Comparative studies investigated that dexamethasone, remdesivir, hydroxychloroquine, and azithromycin have four (THR26, GLY143, CYS145, GLU166), three (CYS145, GLU166, GLN189), four (GLY143, CYS145, HIS 164, GLN189) and two (GLU166, GLN189) identical active residues, respectively The present study recommended liquiritin as a potential candidate against SARS-CoV-2 as it is naturally derived and has tremendous traditional usage against various diseases However, in-vitro and in-vivo studies are required to prove its efficacy.....

...The EE and DL of co-Q10 NLCs increased with decreasing in binding energy (∆G) in silico.....

...Our results demonstrate the potent efficacy of 6-Gingerol > 6-Shogaol as: (i) anti-adipogenic, (ii) enhanced formation of beige adipocytes (significant up-regulation of beige markers Fgf21, Tmem26 and Cidea, Ucp1, Prdm16, Pgc-1α, (iii) increased mitochondrial turnover, (iv) higher OCR, (v) induction of beige progenitors, (vi) preponderance of multilocular cells compared to unilocular cells, and (vii) better binding efficiency of 6-Gingerol > 6-Shogaol with β3-AR arrived from bond length and binding energy.....

...There were no differences in the binding energy of Si, Al, O and Na atoms of heated and unheated samples, which confirmed the retention of the desired geopolymeric microstructural network even at elevated temperatures.....

...In the case of GR–Mg (m = 0, Mg atom), the binding energy of one H2 molecule is close to 0, whereas those for m = 1 (Mg+) and 2 (Mg2+) are 0.....

...The Sabatier principle, which states that the binding energy between the catalyst and the reactant should be neither too strong nor too weak, has been widely used as the key criterion in designing and screening electrocatalytic materials necessary to promote the sustainability of our society.....

...From the variation of different thermodynamic and chemical parameters, such as, binding energy, embedding energy, fragmentation energy, chemical potential and chemical hardness, etc.....

...The effect of nucleon dressing by pions, on the binding energy of three nucleons interacting via two-body forces, is calculated for the first time within a conventional nuclear physics approach.....

...While the ground state configuration is classically determined by the variational principle minimizing the binding energy of the system, we propose here a different procedure to identify the configuration of the ground state in odd-$A$ nuclei.....

...The calculations of the energies involved in the processes, binding energy (EBind), Gibbs and enthalpy proved that the interaction of the metal cations with the B12N12 nanocage is almost all spontaneously and follows the order: Zn2+ > Ni2+ > Cu2+ > Cr3+ > Co2+ > Fe2+ > Pb2+.....

...Changes in binding energy were compared to previous results on in vitro receptor activation (Marco et al.....

...The binding energy between organic solvents, ionic liquids and acetic acid-water system was further analyzed by Gaussian software.....

...The reduction of the binding energy of O-1s XPS is due to the vacancy of O2− ions in the matrix lattice which is brought by the substitution of Mn4+ and Mo6+ ions.....

...The focus is on the dependence of the chemical desorption on the excitation energy, excitation type, and binding energy.....

...We report on the binding energy of H to these interfaces as well as the modification to the migration barriers in the W slab, which together provide information on the segregation strength and de-trapping energy for H at noble gas bubbles.....

...However, the binding energy and the stability of the complex of heme ligand and Zn are stronger than those of the complex of heme ligand and Fe, and at the same concentration, the complex absorbs light in the near-ultraviolet region to a greater degree.....

...Furthermore, the binding energy of docked complexes have been calculated and compared with the experimentally resolved complexes.....

...The effect of the finite pion mass – induced by the quark mass via the GMOR relation – is to decrease the binding energy of the nuclei with respect to the massless case.....

...The dependence of the binding energy of the biexciton on the frequency of the parabolic potential is plotted.....

...We show that a null signal of the X atom can be used to put a lower limit on the binding energy of the X(3872).....

...We studied the effects of mechanical activation on various physical and chemical characteristics of the CGS, including particle-size distribution, specific surface area, mineral composition, degree of crystallinity, particle morphology, chemical bonding, surface activity and binding energy, anionic-polymerization degree and hydration properties.....

...The best poses for target protein was established based on binding energy and inhibition constant.....

...As a result, 100 compounds were found to have a close interaction with MARV VP40, followed by the Binding energy (BE) analysis of these 100 compounds.....

...Results showed that iron can be adsorbed on aluminene on all sites favoring the hollow site with a binding energy of -7.....

...The binding energy of Ag@SiO2 confirmed through XPS spectrum.....

...The binding energy for CA-84 and CA-61 was −9.....

...The interference behavior of the polymer with metal ions belonging to each of the four classes is investigated through calculation of binding energy, stability constant and charge transfer between polyaniline copolymer and metal ion.....

...Here, we introduce several organic-layer-embedded hybrid heterostructures, MoS2/organic/WSe2, to study the binding energy of XI.....

...12 A, and reduces the binding energy of H2O2 on FeOx, which were beneficial for HO generation.....

...The binding energy, solubility energy, thermodynamic properties, total density of states, NCI analysis, and HOMO-LUMO orbital analysis of different anticancer drugs on BN nanomaterials in aqueous and gas phases were studied at the GGA/PBE level of theory.....

...Density functional theory calculations illustrate that the synergy between Ti and N remarkably boost the binding energy of MXene toward Cr(VI) along with the electron density on MXene surface.....

...Theoretical simulation using Density Functional Theory revealed that AgNPs were stabilized by the tridecanoate form of TDA with a binding energy of 59.....

...In this work, based on the first principle calculation of density-functional theory (DFT), the surface energy of the low index surfaces of Cu3N and MoS2 is calculated, and the binding energy, interlayer distance, band structure, density of state, electron density difference and optical properties of the Cu3N/MoS2 heterostructure are systematically studied.....

...The X-ray Photo-electronic Spectroscopy (XPS) and density functional theory (DFT) calculations reveal that the charge transfers from NC to VC, causing moderate H binding energy.....

...In this paper, based on density functional theory (DFT), we first analyze the crystal structure, electronic properties, and work function of two common bulk structures of CsPbI3 and their slices, and then, we study the carrier mobility, exciton binding energy, and light absorption coefficient.....

...This phenomenon was elucidated by the structure of the pollutant and TiO2 and further tested by calculating the adsorption energy (Eads)/binding energy (Eb) with density functional theory.....

...In order to find promising sensor materials for HF, CS2, and COF2 detection to realize the online internal insulation defect diagnosis of a SF6 gas electrical device, the gas sensing property, binding energy, adsorption distance, charge transfer, and density of states distribution, of Pt-doped anatase TiO2 (101) surfaces on HF, CS2, and COF2 gas molecules was calculated and analyzed in this paper based on the density functional theory.....

...Density functional theory-computed binding energy (Ebd) for five of the compounds on a representative series of polybenzenoid hydrocarbon open-face sheets also correlates positively with χb, leveling off for rings larger than ∼C55.....

...Density functional theory (DFT) calculations reveal lower hydrogen binding energy and higher electron affinity of Au36Ag2(SR)18 for an energetically feasible HER pathway.....

...The distribution of isomers measured by STM and total binding energy of each isomer obtained by density functional theory (DFT) calculations suggested that the most abundant isomer could be the most stable one with highest total binding energy.....

...Density functional theory (DFT) calculations reveal that stronger binding energy and greater charge transfer exist between Pd and NCB, implying that N dopant can boost the activity and stability of the hybrid catalysts through enhanced binding energy, more efficient electron transfer and rich active catalytic sites.....

...Using density functional theory (DFT) calculations, we show that, unlike insulating polymer binders, surface groups of MXene bond to PANI with a significantly high binding energy (up to −2.....

...Density functional theory (DFT) based computational results suggest that the decrement in the H binding energy and blockage of step edge atoms (which are the most active sites for the HER) by pyridine molecules are the reasons for selective suppression of the HER activity on the copper surface after pyridine functionalization.....

...As revealed by density functional theory calculations, such improvement could be ascribed to the reduced cohesive energy and the improved interface binding energy to the LLZTO.....

...To confirm this, the density functional theory (DFT) calculations were applied to demonstrate that there is sufficient binding energy between the NiFe alloy and LiPSs.....

...Density functional theory (DFT) calculations demonstrate that the O-MCN optimized with AB type bilayer structure can adsorb nine Li ions per unit cell with mild Li-ion binding energy value of 5.....

...The density functional theory (DFT) simulations reveal that the high binding energy between H2O and Li+/Br is responsible for the excellent drying and freezing tolerances of salt-percolated hydrogel.....

...That is explained by the increased dissolution potential and binding energy of Pt on MPTO against to carbon, which is supported by the density functional theory (DFT) calculations.....

...Using density functional theory (DFT) to study the effect of SBS on the molecular vibration of each component of asphalt, the vibration spectrums and binding energy of the systems composed of SBS and each component molecule of asphalt were calculated.....

...Combining the bond-order-length-strength (BOLS) and atomic bonding and electronic model (BB model) with density functional theory (DFT) calculations, we studied the atomic bonding and electronic binding energy behavior of Bi atoms adsorbed on the Li(110) surface.....

...Experimental and density functional theory (DFT) calculations revealed that the unsymmetrical Cu-S 1 N 3 atomic interface in the carbon basal plane possesses an optimized binding energy for the key intermediate *COOH compared with Cu-N 4 site.....

...Based on density functional theory, this paper has investigated the stability and electronic structure of Ni–Fe alloy within three different space groups using the first-principles method, and calculated the binding energy, differential charge density and electronic density of states of the optimized space groups.....

...Detailed analysis of binding energy, E-k diagram, density of states (DOS), transmission spectrum, current-voltage characteristics and number of conduction channels of TM edge-passivated AGNRs configuration has been performed using density functional theory and non-equilibrium Green function technique.....

...Density functional theory simulation shows that the exfoliation mechanism involves the competition between the binding energy of selected polymers and the 2D materials which is larger than the exfoliation energy of the layered materials.....

...Density functional theory calculations were performed to identify the influence of Ni oxidation state on the binding energy of the Ni cluster and the energy barrier of the rate-limiting step.....

...Density functional theory calculation results revealed that PtCo@Pt NPs had a lower d-band center and a weaker oxygen binding energy compared to Pt and PtCo, which contributed to the enhancement of the ORR activity.....

...The computational study of the nickel binding energy has been conducted using density functional theory.....

...Based on the density functional theory, the first-principles calculation method was used to study the structure and stability, formation heat, binding energy and elastic properties of TiX (X = Al, Ni, Fe) β titanium alloy.....

...Density functional theory (DFT) calculations confirmed that fluoride removal was greatest for γ-Al2O3, followed by θ-Al2O3 and α-Al2O3, and γ-Al2O3 possessed the strongest fluoride binding energy (-3.....

...Density-functional theory (DFT) based first-principles calculations were used to investigate the crystal structure, binding energy, phase stability and elastic properties of body-centered cubic (BCC) W-based binary solid solutions.....

...It is further confirmed via density functional theory calculations that the smaller the MoP nanoparticle, the larger the three‐phase boundary achieved for favoring competitive binding energy toward potassium ions.....

...Density functional theory (DFT) calculations also showed that PFSAs could be captured in the β-CD cavity through strong interactions with a high binding energy.....

...Density functional theory suggests that two coordinating S could work synergistically with one adjacent Fe to optimize the electronic states of Co, resulting in decreased binding energy of OH∗ (ΔEOH) while little changed ΔEO, and thus significantly lowering the catalytic overpotential.....

...DFT (density functional theory) calculations demonstrate that N/P co-doped porous carbon possesses the highest adsorption binding energy, ca.....

...Moreover, different from the classic bifunctional mechanism in which there is no substantial interaction between the involved two components, the hybridization of MoSe2 with CoSe also further optimizes hydrogen binding energy (HBE) of MoSe2 revealed by density functional theory (DFT) calculations, demonstrating that both the bifunctional mechanism and HBE should be considered simultaneously when designing low-cost alternatives to noble metal catalysts.....

...Density functional theory calculation reveals that unique electronic structures of the N and O dual-coordinated W sites optimize the binding energy of the NRR intermediate, resulting in facilitating the electrocatalytic NRR.....

...Density functional theory (DFT) calculations indicate that due to the strong hydrogen bond between formaldehyde and water molecules, the adsorption of formaldehyde molecules shortens the bonding distance between water molecules and ZnO, thereby increasing the average binding energy of the entire system.....

...The binding energy between ZrLMA and F − ions is investigated by density functional theory and found to be − 271.....

...Theoretical studies via Density functional theory (DFT) revealed that doping TiO2 with Co ions facilitated the formation of adsorbed carbonate or CO2•- species, as CO2 adsorbs onto Co-doped TiO2 surface with binding energy (BE) of −18.....

...Eventually, through molecular docking study, we found the binding energy and molecular interactions between Physcion and 5α-reductase type II.....

...Molecular docking studies of the compound showed better binding affinity and H-bond interaction with the human breast cancer estrogen receptor (3EQM) with binding energy of about -9.....

...The molecular docking studies showed that Iturin A revealed the best binding affinity against the target with the binding energy of −10.....

...The molecular docking studies of bis-coumarin derivatives with GlcN-6-P synthase yielded potential conformations with prospective binding energy, docking energy, inhibition constant and electrostatic energy while comparing with the standard drug chloroquine.....

...Molecular docking studies indicate greater interactions of [Cu(II)-(thial-L-gln)2] and [Zn(II)-(thial-L-gln)2] with the EGFR evidenced by best binding energy and hydrogen-bonded residues during interactions.....

...The molecular docking study showed that BP1 has a lower binding energy and strong affinity toward active pockets of ACE and DPP-IV, which explains its higher ACE [IC50 = 59.....

...A molecular docking study evaluated the affinity of the synthesized compounds towards the BRI1-BAK1 receptor from Arabidopsis thaliana and three of the docked compounds displayed a binding energy lower than brassinolide.....

...Molecular docking studies of the compounds were performed to rationalize the inhibitory properties of these compounds and results showed that these compounds have good binding energy and better binding affinity within the active pocket, thus these compounds may be considered as potent inhibitors towards selective targets.....

...Molecular docking studies predict the microbial activity of DHBC against both fungi and bacteria calculating the binding energy, hydrogen bond, and hydrophobic interactions with proteins while binding energy were found from -6.....

...Binding energy constants of these polyphenols to the CoV-2 Spike S1 RBD and ACE-2proteinwere calculated separately as molecular docking study using AutoDock 4.....

...Molecular docking studies indicated that the synthesized compounds 6-9 possessed appreciable binding energy values against PDB ID: 3LD6 protein.....

...Furthermore, synthesized compounds were assessed for molecular docking studies on the target enzymes Human peroxiredoxin 5 and enoyl-ACP reductase and they were emerged has an active antioxidant and anti-TB agents with least binding energy -5.....

...On the basis of ADME properties, docking score, MMGBSAbinding energy, 150 ns molecular docking studies, and final molecular dynamics analysis, two natural compounds – 3 (MolPort-002-535-004) docking score –9.....

...In the molecular docking study, piplartine showed favorable binding energy (-7.....

...In‐silico molecular docking study results demonstrated Greater binding energy and affinity to the active pocket the N3 binding site of the Coronavirus primary protease.....

...Molecular docking study of the metal(II) complexes with B-DNA dodecamer has revealed good binding energy.....

...Molecular docking studies also supported the finding that 1i is a potent larvicide with higher binding energy than the control (− 10.....

...Molecular docking studies with different types of interaction potentials (Van der Waals, hydrophobic, solvation, torsional and electrostatic) suggest that the electrostatic attraction dominates over all other potentials between positive metal ions and negative carboxylate ion (COO−) giving rise to the net binding energy of −9.....

...The battle against SARS-CoV-2 coronavirus is the focal point for the global pandemic that has affected millions of lives worldwide The need for effective and selective therapeutics for the treatment of the disease caused by SARS-CoV-2 is critical Herein, we performed computational de novo design incorporating molecular docking studies, molecular dynamics simulations, absolute binding energy calculations, and steered molecular dynamics simulations for the discovery of potential compounds with high affinity towards SARS-CoV-2 spike RBD By leveraging ZINC15 database, a total of 1282 in-clinical and FDA approved drugs were filtered out from nearly 0 5 million protomers of relatively large compounds (MW > 500, and LogP ≤ 5) Our results depict plausible mechanistic aspects related to the blockage of SARS-CoV-2 spike RBD by the top hits discovered We found that the most promising candidates, namely, ZINC95628821, ZINC95617623, and ZINC261494658, strongly bind to the spike RBD and interfere with the human ACE2 receptor These findings accelerate the rational design of selective inhibitors targeting the spike RBD protein of SARS-CoV-2.....

...A biolayer interfero-metry (BLI) binding assay and molecular docking study revealed that 6p binds to human ACE2 protein with higher binding affinity and lower binding energy than the parental honokiol.....

...Molecular docking studies were also performed on selected imidazoquinoline derivatives (3f, 4f, and 5f), which showed high docking score and strong binding energy values.....

...The molecular docking studies supported that small molecule like 6 only required very low binding energy unlike its glycoside (5), to dock fully at the overcrowded catalytic sites of AChE.....

...Molecular docking study showed that binding energy of β-casein-curcumin complex at pH 2.....

...In addition, molecular docking studies have also been performed on all complexes using the α-amylase enzyme structure to calculate the possible binding energy of inhibitors.....

...Among all the phytocompounds, molecular docking studies revealed lowest binding energy of artemisinin with 6VXX and 6VYB, with Etotal −10.....

...The compound MVL showed good binding energy in the molecular docking studies, and the results revealed that MVL bind in the active region of the target protein of P53 and BAX.....

...A molecular docking  study for  the  synthesized compounds (3-16), against the Vascular Endothelial Growth Factor receptor (VEGFR-2) was applied   and  it  indicated  that compounds 4,7,13, and 15,exhibited the optimum binding energy of     -6.....

...Molecular docking studies revealed that the ligands bind within the active site of target protein have good binding energy values.....

...The binding energy and the modes of interaction of the OMC into the active center of the TSHR and THRα were analyzed by molecular docking studies.....

...Even the molecular docking studies at PPARγ receptor protein (PDB ID2PRG), electron releasing groups containing compounds 2d and 2g exhibit significant binding affinity having high binding energy of -9.....

...The molecular docking study of Cd (L-Proline) 2 against 2YJA receptor shows the binding energy of -7.....

...The binding energy values of these polyphenols to the SARS-CoV-2 spike and ACE-2 protein were calculated separately with a molecular docking study using the AutoDock 4.....

...The interactions between biomolecules and a ligand, binding energy, free energy and stability of biomolecule-ligand complex can be envisioned and predicted by applying molecular docking studies.....

...Further molecular docking study was carried out and the binding energy (Kcal.....

...Molecular docking studies were performed inside the active site of EGFR (1M17), and binding energy scores ranged between (-19.....

...The molecular docking study showed that the EMP-1 had binding energy of -6.....

...Finally, the molecular docking study of most potent quinoxaline derivatives exhibited a good binding inside the active site of EGFR (1M17), with binding energy ranged between (-15.....

...Molecular docking studies revealed a high affinity for acetylcholinesterase, with a binding energy of − 7.....

...From the molecular docking study, it was found that, due to mutation the binding energy was decreased for aegeline, berberine diterpenoid and roseoside with mutant PLCE1 at S1484L compared to wildtype.....

...Hence molecular dynamics simulations followed by calculating the free-binding energy were carried out for Sal-B providing information on its affinity, stability, and thermodynamic behavior within the two SARS-CoV-2 target proteins as well as key ligand-protein binding aspects.....

...In addition, molecular dynamics simulations show that APA, AHT, ABA, AIA, AGA, and APA have large binding energy on the copper surface, indicating that the obstacle film formed onto the copper surface is comparatively dense.....

...The stability of the ligand-TMPRSS2 complexes was studied by molecular dynamics simulation, and the binding energy was re-scored by using MM-PBSA binding free energy.....

...The results of molecular dynamics simulation (MDS) showed that TNB has the highest binding energy in the solid state, which may rationalize the stronger emission intensity of TNB.....

...Using umbrella sampling molecular dynamics simulations, the binding energy of SP with ACE2 (−29.....

...In this study, we employed molecular dynamics simulations and binding energy analysis to decipher the underlying mechanism of TNK-1 inhibition by Cpd 5 in comparison with a known selective tankyrase, IWR-1.....

...Using the methods of molecular dynamics simulation, superimposed structural comparison, free binding energy estimation and antibody escaping, we investigated the relationship between ACE2 receptor and the RBD double mutant L452R/T478K (delta), L452R/E484Q (kappa) and E484K/N501Y (beta, gamma).....

...We hypothesize inelastic deformation failure mechanisms and model their behavior using molecular dynamics simulations to calculate the binding energy.....

...It has been emphasized that ZnI2 monolayer is stable based on the molecular dynamics simulations, phonon dispersion curve and binding energy calculations.....

...The Gibbs energy value (ΔG) of molecular dynamics simulation from MMGBSA calculation showed the binding energy of α-mangostin-βCD – 11.....

...The molecular dynamics simulation of the modified structure of asiatic acid showed that binding energy value and RMSD of AA5, AA6 and AA9 have a lower value compared to arginine as a substrate of iNOS enzyme.....

...In this study, we used molecular dynamics simulation and MM-PBSA binding energy analysis to provide insights into the behaviour of the D614G S-protein at the molecular level and describe the neutralization mechanism of this variant.....

...This study evaluated some antiviral coumarin phytochemicals as potential inhibitors of coronaviruses 3CLpro by in silico approaches such as molecular docking, ADMET prediction, molecular dynamics simulation, and MM-PBSA binding energy calculation.....

...The stability of the heterostructure is verified by calculating the binding energy and ab-initio molecular dynamics simulations.....

...Subsequently, molecular dynamics simulations of the docked complexes and free binding energy calculations were carried out to evaluate the dynamic binding process and build a final ranking based on the binding affinities.....

...With the objective of characterizing this mechanism, we carried out molecular docking and molecular dynamics simulations and performed Molecular Mechanics Poisson-Boltzmann surface area (MMPBSA) binding energy studies.....

...The top complex for both these targets was subjected to 50 ns of molecular dynamics simulations and MM-GBSA binding energy test that concluded both complexes as highly stable, and the intermolecular interactions were dominated by van der Waals and electrostatic energies.....

...Molecular dynamics simulation analysis showed the binding energy between mLRAP and NAA were electrostatic forces and Van der Walls.....

...Further, we also validated the affinity of the selected ligands via molecular dynamics simulation as well as MMPBSA calculations, where they attained better binding energy values than sunitinib.....

...In this study, we perform atomistic molecular dynamics simulations to investigate the binding of a common component in epoxy resins, diglycidyl ether of bisphenol A (DGEBA), on two iron oxide surfaces, hematite (0001) and magnetite (100), and investigate the effect of surface hydroxylation on the binding energy.....

...The three systems, with ubrogepant, rimegepant, and crystal olcegepant, were subject to 3 × 1000 ns molecular dynamics simulations and followed by the simulation interaction diagram (SID), structural clustering, and MM-GBSA binding energy analyses.....

...In addition, the molecular dynamics simulation showed that the binding energy of residual QNs and toxic targets changes with the acid-base conditions of the water environment.....

...QSAR prediction of in silico active identified three potential compounds and were subjected to investigate stability by molecular dynamics simulations and MM-PBSA binding energy calculations.....

...In this paper, the binding energy was investigated by molecular dynamics simulation, which could overcome the shortcomings of traditional microscopic experimental methods.....

...The mathematically determined values of their binding energy ( D E ) almost holds up the same with this structural stability order: [SO 4 2− (H 2 O) 16 ] > [SO 4 2− (H 2 O) 4 ] > [SO 4 2− (H 2 O) 3 ] > [SO 4 2− (H 2 O) 2 ] > [SO 4 2− (H 2 O)], as reliable as experimentally and molecular dynamics simulation predicted trend.....

...Furthermore, we demonstrate that a broader exploration of the conformation space from molecular dynamics simulations does not provide significant improvements in binding energy trends over the frozen pose method despite being orders of magnitude more expensive.....

...The binding energy of the vaccine construct with the TLR and MHC were found to be stable as predicted by molecular dynamics simulation.....

...Additional validation studies including molecular dynamics simulation and binding energy calculation using MMGBSA for protein ligand complex for 100 ns revealed the best binding interaction of TAC-3, TAC-4, TAC-6, TAC-7 against main protease of SARS-CoV-2.....

...Due to the lack of BRF2-specific inhibitors, through virtual screening and molecular dynamics simulation, we identified potential drug candidates that interfere with BRF2-TATA-binding Protein (TBP)-DNA complex interactions based on binding energy, intermolecular, and torsional energy parameters.....

...The effect of point defects at the Al/SiC interface, such as impurity oxygen atoms and Si monovacancies, on the binding energy and temperature-dependent critical shear stress at the interface was assessed using molecular dynamics simulations with machine learning interatomic potentials.....

...For this, different performance properties such as surface energy, binding energy, contact angle against water and oil, glass transition temperature (Tg) and shear viscosity (η) (at different Mw) were estimated using molecular dynamics simulations.....

...We carried out molecular dynamics simulations, molecular docking, and binding energy calculations.....

...Moreover, we performed molecular dynamics simulations and calculated the binding energy along the time-course.....

...Structural studies and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) binding energy calculations of the mycolactone and Munc18b complex was done with 100 ns molecular dynamics simulations using GROMACS.....

...Moreover, X-ray photoelectron spectroscopy (XPS) analysis showed changes in binding energy (eV) before and after immobilisation with Urs, with peaks at 131 eV and 170 eV representing phosphate and sulphur, respectively, from the Urs enzyme.....

...X-ray photoelectron spectroscopy (XPS) measures the binding energy of core-level electrons, which are well-localised to specific atomic sites in a molecular system, providing valuable information on the local chemical environment.....

...In X-ray photoelectron spectroscopy (XPS), binding energy shift of BeO was observed in the Mo/Be structures.....

...The surface chemical structure was studied by X-ray photoelectron spectroscopy, whereby the binding energy of the Cu 2p and Se 3d signals corresponded to Cu+ and Se2− oxidation states.....

...An upshift of the d-band center and opposite binding energy shifts of Cu and Pd core levels were experimentally observed using X-ray photoelectron spectroscopy (XPS).....

...The chemical stoichiometry with 60:40 mol% of Zn and Cu was revealed by energy dispersive X-ray spectroscopy (EDAX) and the X-ray photoelectron spectroscopy (XPS) provided evidence for the presence of Cu and Zn through the 2p line binding energy signals.....

...X-ray photoelectron spectroscopy (XPS) examined the chemical composition and the surface binding energy of the Ce@WO3 catalyst.....

...X-ray photoelectron spectroscopy analysis of the synthesized ratios indicated a variation in the binding energy (ΔBE) and the evidence of charge transfer in between TiO2 and γ-Fe2O3 NCs.....

...The findings from an X-ray photoelectron spectroscopy analysis revealed that the O 1s binding energy peak intensity associated with Ga oxide, which causes current leakage from the AlGaN surface, decreased from around 846 to 598 counts/s after selective annealing.....

...Through X-ray Photoelectron Spectroscopy analysis, the binding energy values for the Ti 2p and Nb 3d levels showed the insertion of Ti and Nb atoms in the silica matrix.....

...The chemical composition and surface binding energy were monitored by using X-ray photoelectron spectroscopy (XPS).....

...X-ray photoelectron spectroscopy data confirms that the main valence states of Pt and Gd are metal form in the PtGd/Gd2O3 catalyst and emerges obvious transfer of element binding energy.....

...We rationally employed the binding energy shifts in X-ray photoelectron spectroscopy (XPS) and the redox ability of the photogenerated charges to prove the CXB was a Z-scheme heterojunction and the existence of P-N/P = N bonds.....

...The calculated electric field strength (Z/a2) based on the 31P chemical shift indicate as the chemical shift increases the Z/a2 also increases, as evidenced by the binding energy of P 2p determined by the X-ray photoelectron spectroscopy.....

...The X-ray photoelectron spectroscopy (XPS) data showed the impact of extract via the variation in of the O1s and Zn2p3/2 and Zn2p1/2 orbitals binding energy of Zn–O.....

...High-resolution X-ray photoelectron spectroscopy was used to explore the photoelectron binding energy and chemical state of all the elements.....

...A detailed analysis of the changes in the binding energy positions of Fe 2p, O 1s, Zn 2p and valence band maximum with variation in doping concentration is carried out with X-ray photoelectron spectroscopy.....

...Beside transformation to bronzes a reduction of WPA was observed by X-ray Photoelectron Spectroscopy (shift to lower binding energy) and Raman methods, whereas the Raman spectra of irradiated samples were similar to heteropoly blue.....

...The relationship between core level binding energy shifts (ΔCLBEs), that can be experimentally determined by X-ray photoelectron spectroscopy, and chemical bonding is analyzed for a series of MXenes, a new family of two-dimensional materials with a broad number of applications in nanotechnology.....

...Chemical state analysis in X-ray photoelectron spectroscopy (XPS) relies on assigning well-defined binding energy values to core level electrons originating from atoms in particular bonding configurations.....

...7 eV on the binding energy of the Ag3d as shown by the X-ray photoelectron spectroscopy analysis, indicating an enhancement of bonding of silver onto the PLA structure on thermal treatment.....

...From the X-ray photoelectron spectroscopy analysis, we found that substrate temperature increases the binding energy shift in lower energy regions and shows that WO3 films contain oxygen vacancies.....

...The ceramic fillers molecules Ti 2p and Zr 3d binding energy are confirm by X-Ray photoelectron spectroscopy (XPS).....

...However, X-ray photoelectron spectroscopy (XPS) analysis revealed that the binding energy (BE) of the Ag and CaP NP core levels corresponded to metallic Ag, hydroxyapatite and amorphous calcium phosphate, based on the knowledge that CaP NPs synthesized by precipitation have the nanocrystalline structure of hydroxyapatite.....

...X-ray Photoelectron Spectroscopy (XPS) was carried out in which the 3p3/2 binding energy peak of As(III) and As(V) standards was compared with the binding energy peaks observed for arsenic sorbed on manganese dioxide.....

...The inhibitory potencies of the designed compounds were evaluated through molecular docking simulation studies against the targets, breast cancer-topo isomerase-IIα and estrogen receptor-α; and the top scoring poses with higher binding energy were selected to assess the mode of binding and stability of each complex through molecular dynamics simulations.....

...Molecular docking simulations results show that the contact surface area and binding energy of proteins to CDS-PMo12@PVP1 NPs are smaller than the CDS-PMo12@PVP0 NPs.....

...Molecular docking simulations were performed on selected inhibitors revealed that binding energy values are in accordance with inhibitory activity values against caspase-3, which is modulated by hydrogen bondings, Pi stacking and hydrophobic interactions.....

...The MD simulations were used as the framework for binding energy simulations, and molecular docking simulations were also performed to conduct molecular-level investigations between the two modifying polymers (HEMA and PMEA) and FB.....

...In this study, the binding energy of these carotenoids with the SARS-CoV-2 Spike-glycoprotein was predicted by molecular docking simulation, and their inhibitory activity was confirmed with SARS-CoV-2 pseudovirus on HEK293 cells overexpressing angiotensin-converting enzyme 2 (ACE2).....

...Molecular docking simulation was carried out against SARS-CoV-2 M-pro protein 7BQY and 6Y84 to investigate their binding energy and binding tactics with the viral protein, and better binding affinity than that of the parent drug was observed.....

...Molecular docking simulation between the enzyme and its natural ligand (tyrosine) produces binding energy of -4.....

...To estimate the binding energy and stability of the MEVs, molecular docking simulation and binding free energy calculations with TLR-4 immune receptor have been conducted.....

...To estimate the binding energy and stability of the MEVs, molecular docking simulation and binding free energy calculations with TLR-4 immune receptor have been conducted.....

...The interactions between the S-2403 substrate and the ocriplasmin variants were studied by molecular docking simulations, and binding capability was evaluated by the calculation of free binding energy.....

...Results of the molecular docking simulation indicated that the ursolic acid compound possesses the best binding energy (-8.....

...The molecular docking simulation of Amphibine analogues showed lower binding energy than the native ligand.....

...Structural modeling in conjunction with molecular docking simulations were conducted to design a peptide sequence with the best docking scores and strong binding energy to the target enzyme.....

...A molecular docking simulation predicted that the binding energy values for the protease‐hybrid complexes were −9.....

...The docking results showed that, compound 20 revealed the highest binding energy (-8.....

...Meanwhile, the molecular docking results showed that the binding energy of 87 targets with SPC was varied from -9.....

...Molecular docking results showed the presence of 10 NSAIDs based on lower binding energy (kcal/mol) toward the 3CLpro inhibition site compared to the co-crystal native ligand Inhibitor N3 (-6.....

...The docking results showed the promising inhibitory potential of Ana51 against Hsp90 with the binding energy of -11.....

...The Molecular Docking results showed BBR had a high affinity with the TGF-β receptor I (TGFβR1), and the binding energy was -7.....

...Molecular docking results showed that licochalcone A,(Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-phenyl) ethyl] acrylamide, consumeclose grain successfully docked with the key target EGFR, and binding energy of the three compounds was less than-5 kcal·mol~(-1).....

...The molecular docking results showed that, among natural SGLT2 inhibitors, formononetin, (+)-pteryxin, and quinidine have a strong interaction with FimH proteins, with binding energy (∆G) and inhibition constant (ki) values of −5.....

...Docking results showed that binding energy was -74.....

...The molecular docking results showed that the active fragment of PBI-4DNJ-1 has the highest binding energy (9.....

...In the present study, docking results showed that bisphosphonic acids had lower binding energy and higher inhibition compared with tetraphosphonic acids due to the type of their topology and the ability of their hydrogen to interact with the catalytic triad (the main active site of the enzyme).....

...The docking results showed that compound 3 had the best results, with binding energy of -8.....

...The molecular docking results showed that the most stable complex was obtained with COVID-19 main protease and hypericin/isohypericin ligands with − 11 kcal/mol binding energy.....

...The molecular docking results showed that 4 potential combinations were with the best binding energy and molecular interactions.....

...The molecular docking results showed that ravidasvir was found to be potent inhibitors of 3CLpro with scoring function based binding energy is -26.....

...Initially, molecular docking was employed to study the teicoplanin interaction with twenty-five SARS-CoV-2 structural and non-structural proteins which was followed by molecular mechanics/generalized Born surface area (MM/GBSA) computation for binding energy predictions of top ten models from each target.....

...Furthermore, the docked complexes were screened by molecular dynamics (MD) simulation and molecular mechanics/generalized Born surface area (MM–GBSA) based binding free energy calculations to determine the binding energy of the inhibitors and to identify crucial interaction energy fingerprint.....

...Combined molecular docking calculations and molecular dynamics (MD) simulations, followed by molecular mechanics-generalized Born surface area (MM-GBSA) binding energy calculations, were then performed to filter out the studied drug candidates.....

...Cross-docking and binding energy calculation by molecular mechanics/generalized Born volume integration (MM/GBVI) model suggest actinomycin C2 as a potential inhibitor of both α-amylase and α-glucosidase enzymes.....

...Promising diterpenes were further characterized by molecular dynamics (MD) simulations based on molecular mechanics-generalized Born surface area (MM-GBSA) binding energy calculations.....

...Binding energy calculations based on molecular mechanics/generalized Born surface area (MM/GBSA) further revealed that electrostatic interactions principally increased net binding energies.....

...Molecular dynamics (MD) simulations, followed by molecular mechanics-generalized Born surface area (MM/GBSA) binding energy calculations, were performed for the top potent analogs in complex with Mpro.....

...MD simulations over 200 ns with molecular mechanics-generalized Born surface area (MMGBSA) binding energy calculations were performed.....

...The binding energy of the complex has been calculated after MD simulations using Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) method.....

...Molecular mechanics-generalized Born surface area (MM/GBSA) calculations and molecular dynamics (MD) simulations are then carried out on the selected complexes with high binding energy.....

...The most potent hits with binding affinities higher than that of experimental bound ligand (MZ29) were then selected and subjected to molecular mechanics minimization, followed by binding energy calculation using molecular mechanics-generalized Born surface area (MM-GBSA) approach.....

...The docked complex was subjected to Molecular Mechanics/Generalized Born Surface Area in the HawkDock server and normal mode analysis in the iMODS simulation suite to assess the binding energy and stability of the complex, respectively.....

...Molecular dynamics (MD) simulations were performed for the predicted drug-M pro complexes for 50 ns, followed by binding energy calculations utilizing molecular mechanics-generalized Born surface area (MM-GBSA) approach.....

...Molecular docking showed that Dau could dock on the kinase domain of Src with a binding energy of −10.....

...Molecular docking showed that steroids compounds 7, 8, and 6 have lower predictive binding energies (MMGBSA) than other metabolites with binding energy of −87.....

...Molecular docking showed that compared with the control inhibitor acetazolamide, the compounds ( IId )–( IIg ) docked at the carbonic anhydrase II active site and showed higher binding energy and stronger binding ability.....

...Molecular docking showed a least binding energy of -9.....

...Molecular docking showed 5,7 dimethoxycoumarin as the best ligand, with binding energy of −7.....

...The binding energy calculations of each ligand–target interaction in the molecular docking showed that curcumin bound to AKT1 with the highest affinity among the four targets.....

...Finally, molecular docking showed that 17β-trenbolone docked into ligand-binding domain of zebrafish androgen receptor with high binding energy (-3.....

...Molecular docking showed probable site of binding with least binding energy of −5.....

...The molecular docking showed that the compounds in Coix seed had higher binding energy with the key proteins that caused pneumonia.....

...The results of molecular docking showed that compounds 18-methoxy cytochalasin J, (22E,24R)-stigmasta-5,7,22-trien-3-β-ol, beauvericin, dankasterone B, and pyrrocidine A had higher binding energy than others.....

...18% as the threshold values obtained a total of 15 active ingredients and corresponding 384 potential targets; searched for diseases with “neurological” as keywords, 34769 related targets were mapped to potential drug targets, and 61 common targets were obtained; 74 nodes and 173 edges were read in the “component-target” network diagram; enriched in GO and KEGG A total of 11 signal pathways with significant differences were obtained in the analysis; molecular docking showed that the compounds in Strychni Semen have high binding energy to key proteins of the nervous system.....

...The molecular docking revealed that the epitopes QTSNGGAAY and LFSSHMLDL have the lowest binding energy to MHC molecules.....

...In addition, the results of molecular docking revealed that the 5 sterols were located in different pocket of COX-1 and −2 and fucosterol with tetracyclic skeletons and olefin methine achieved the highest binding energy (−7.....

...The molecular docking revealed that the flavonol 3-O-D-glucoside had the lowest binding energy with a value of −8.....

...Molecular docking revealed that myricetin binds to key regions for TGFBR1 antagonist binding, and the binding energy was -9.....

...Molecular docking revealed that three compounds have reasonable binding energy and favorable interactions with critical residues in the active site of EZH2.....

...Molecular docking revealed a potent interaction between kolaviron and catalase at the SER114 and MET350 residues, with a binding energy of 12 kcal/mol.....

...Molecular docking revealed that naringin showed strong affinity towards docked proteins with binding energy ranging from −8.....

...Molecular docking revealed the highest binding energy for Neocryptotanshinone Ii (the key compound of DXTMG) and TNF.....

...During in silico studies, molecular docking revealed that strain 196 compounds are efficiently binding to mutant EGFR form (T790M/L858R) with release of binding energy (∆G) between − 5 and − 6.....

...The binding free energy analysis reveals that five compounds exhibit higher binding energy in the range of -218.....

...Moreover, the binding free energy calculation results revealed that the top hits1-4 possess the total binding energy of −54.....

...Furthermore, analysis of binding free energy corroborated the stability of interactions as they had binding energy of -114.....

...Per-residue binding free energy decomposition analysis showed that the binding energy contribution of residues Met-793 and Gly-796, and the mutant residues, is most strongly affected by the L792X mutation.....

...Here, we perform rigorous alchemical absolute binding free energy calculations and QM/MM calculations to give insight into the total binding energy of two recently crystallized inhibitors of SARS-CoV-2 Mpro, namely, N3 and α-ketoamide 13b.....

...Additionally, MM/GBSA binding free energy calculation supports the inhibitory potential for the docked ligands, which exclusively revealed the highest binding energy for selected M.....

...The binding energy and binding free energy of different combinations were calculated and analyzed, using the key soil organic matter (SOM) information obtained through pyrolysis gas chromatography mass spectrometry.....

...Comparative Binding Energy (COMBINE) analysis is an approach for deriving a target-specific scoring function to compute binding free energy, drug-binding kinetics, or a related property by exploiting the information contained in the three-dimensional structures of receptor-ligand complexes.....

...Furthermore, binding free energy of both BCD-8 and remdesivir was calculated, where BCD-8 showed a lower binding energy and standard deviations in comparison with that of remdesivir.....

...Docking studies revealed that the conjugated FA bound into the active site of FRα with a docking score (free binding energy < −15 kcal/mol), with a similar binding pose to that of unconjugated FA.....

...Significant binding energy values obtained from docking studies revealed good interaction between synthesized compounds and bacterial protein receptor.....

...The docking studies revealed that Indole-3-butyric acid and Tributyrin are the best ligands against the GPR109A receptor with binding energy, -6.....

...The docking studies revealed that myristinin A showed the best binding energy (-350.....

...Subsequently, docking studies revealed the binding potential of 4-MBC to zebrafish Abcb4 and CYP450 8A1 proteins with the binding energy of -8.....

...Docking studies revealed high affinity and low binding energy at the inhibition site with good stability.....

...Docking studies revealed important interactions and binding energy of the compound in comparison with the standard drugs used.....

...In silico docking studies revealed that [99mTc]Tc-GSH gets well accommodated in the binding pocket of gamma-glutamyl transpeptidase in comparable orientation with lowest estimated binding energy − 81.....

...In silico molecular docking of human AChE (4EY7) with donepezil, caffeine, ellagic acid, and acetylcholine showed binding energy ΔG values of −9.....

...From In-silico molecular docking results showed compound 3b was bound with GlcN-6-P and P38 MAPk with least binding energy of -7.....

...In silico molecular docking showed the binding of 2-Tridecen-1-ol with CDC 25 B with a higher binding energy as compared to CDC 25A.....

...In silico molecular docking the specified compound 3b bound with GlcN-6-P and P38 MAPk with a minimum binding energy of –7.....

...Moreover, in silico molecular docking was applied to determine binding energy and predict the interaction of mushroom tyrosinase (PDB ID: 2Y9X ) with KMO.....

...In silico molecular docking studies showed several noncovalent interactions like van der Waals and hydrogen-bonding with tubulin protein and with good binding energy.....

...The hit compounds were subsequently docked into the active site of SARS-CoV-2 main protease and ranked by their binding energy.....

...In this work, a set of 74 naturally occurring compounds are computed with SARS-CoV-2 main protease protein (PDB ID: 6lu7) and spike protein (PDB ID: 6m0j) for their affinity and stability using binding energy analysis and molecular docking.....

...The SARS-CoV-2 virus emerged as a major cause of the COVID-19 pandemic in December 2019 Many attempts have been made to block the viral infection by targeting various processes like its entry, uncoating, replication, activating T cells response, and rising antibody titer Also, many drugs are repurposed like remdesivir, dexamethasone, tocilizumab, hydroxychloroquine based on their established therapeutic efficacy against other viruses in the past Natural products (NP) consist of a promising candidate and are needed to evaluate those molecules with molecular docking for preliminary screening and in vitro studies Therefore, in the present study, a total of 12 active constituents from natural products like Ashwagandha, Tinospora cordifolia, Tea, Neem and lemon balm were docked, using the Autodock tool, onto the crystal structure of SARS CoV-2 main protease (PDB ID-5R80), to study their capability to act as main protease (Mpro) COVID-19 inhibitors All NPs derivatives displayed good binding energies (Delta G) ranging from -8 8 to -5 2 kcal/mol, but berberine, epicatechin, and rosmarinic acid were found most potent, among others Therefore, good binding energy, drug-likeness, and efficient pharmacokinetics suggest the potential of NPs derivatives as SARS-CoV-2 main protease (Mpro) inhibitors However, further research is necessary to investigate the ability of these compounds as COVID-19 inhibitors (C) 2021 ACG Publication All right reserved.....

...COVID-19 is the last disease caused by SARS-CoV-2 associated with a severe immune response and lung damage The main protease (Mpro) has a vital role in SARS-CoV-2 proliferation Moreover, humans lack homologous Mpro, which makes the Mpro a suitable drug target for the development of SARS-CoV-2 drugs The purchasable L5000 library (Selleckchem Inc) includes 99,040 compounds that were used for virtual screening After molecular docking and ADME studies, we selected a compound (WAY-604395) with a potent binding affinity to the Mpro active site and acceptable ADME properties compared to the reference drug (nelfinavir) Molecular dynamics (MD) simulation outcomes have proved that the Mpro-WAY604395 complex possesses a considerable value of flexibility, stability, compactness and binding energy Our Molecular Mechanics Poisson–Boltzmann Surface Area (MM-PBSA) calculation demonstrates that WAY-604395 is more potent (− 272 19 kcal mol − 1 ) in comparison with nelfinavir (− 173 39 kcal mol − 1 ) against SARS-CoV-2 Mpro In conclusion, we suggest that WAY-604395 has the potential for the treatment of SARS-CoV-2 by inhibition of the Mpro 1 Computational modeling was performed to investigate the binding effects of WAY-604395 on SARS-CoV-2 main protease 2 Through molecular docking and molecular dynamics, compound WAY-604395 was selected to inhibit Mpro 3 ADME analysis showed that WAY-604395 is not prohibited for human use [ABSTRACT FROM AUTHOR] Copyright of Journal of Computational Biophysics & Chemistry is the property of World Scientific Publishing Company and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission However, users may print, download, or email articles for individual use This abstract may be abridged No warranty is given about the accuracy of the copy Users should refer to the original published version of the material for the full abstract (Copyright applies to all s ).....

...Two hundred and twenty-seven terpene natural products isolated from the biodiverse Red-Sea ecosystem were screened for inhibitor activity against the SARS-CoV-2 main protease (Mpro) using molecular docking and molecular dynamics (MD) simulations combined with molecular mechanics/generalized Born surface area binding energy calculations.....

...Interestingly, FH could effectively bind with SARS-COV-2 main protease via hydrogen bond formation with low binding energy (-6.....

...Based on the binding energy score of the top 4 compounds, the results indicate that Vicenin-2 has the highest binding affinity (-8.....

...Molecular docking with canthin-6-one 9-O-beta-glucopyranoside showed highest binding affinity and less binding energy with both PLpro and Mpro/3CLpro proteases and was subjected to molecular dynamic (MD) simulations for a period of 100ns.....

...Relative binding energy analysis of three lead molecules indicated that C00014803 possess highest binding affinity among all three hits.....

...Similarly, swertiajaponin was predicted for the highest binding affinity with PTP1B with the binding energy of − 8.....

...Further, docking studies predicted that vitexin possessed the highest binding affinity (binding energy − 7.....

...The analysis through MM/GBSA for molecular dynamic simulation results revealed binding energy -59.....

...To understand the biophysical perspective, we have performed molecular dynamic simulations of four different spikes (receptor binding domain)-hACE2 complexes, namely wildtype (WT), Alpha variant (N501Y spike mutant), Kappa (L452R, E484Q) and Delta (L452R, T478K), and compared their dynamics, binding energy and molecular interactions.....

...Ultimately docking studies and molecular dynamic simulation on those target protein by dexamethasone and its derivatives showed a high binding energy.....

...Additionally, molecular dynamic simulation and free binding energy were accomplished to compute the interaction energies and stability of the top-ranked compounds at the active site.....

...Finally, GE-001, GE-002, and GE-003 were docked into HCV NS5B polymerase active siteand this was followed by molecular dynamic simulation to certify the obtained docking result and to obtain the MM-GBSA free binding energyy of the isolated compounds.....

...Besides, some properties like position of frontier molecular orbitals (FMOs), excitation and binding energy, hole-electron overlap, density of states, overlap density of states, molecular electrostatic potential, open circuit voltage, transition density matrix, and reorganizational energy of electron and hole are also considered and associated with experimentally synthesized reference compound.....

...In addition, the MAPbI3 absorber layer provides one of the highest open-circuit voltages (Voc), low Voc loss/deficit, and low exciton binding energy, resulting in better charge transport with decent charge carrier mobilities and long diffusion lengths of charge carriers, making it a suitable candidate for photovoltaic applications.....

...The Li binding energy, open-circuit voltage, and electronic band structures are acquired for various Li concentrations.....

...Furthermore, some geometric parameters like frontier molecular orbitals (FMOs), excitation and binding energy, hole-electron overlap, density of states, molecular electrostatic potential, open circuit voltage, transition density matrix, and reorganizational energy of electron and hole are also studied and compared with BDTP-4F (R).....

...The qualitative information on the photovoltaic performance of the sensitizers is obtained at B3LYP/6-31+G(d) level of theory with LANL2DZ basis set for Sn atom through the calculation of parameters such as free energy change of electron injection (ΔGinject\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\Delta G^{\text{inject}}$$\end{document}) and regeneration (ΔGreg\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\Delta G^{\text{reg}}$$\end{document}), oxidation potentials, exciton binding energy, open-circuit voltage, light harvesting efficiency and quantum reactivity descriptors.....

...The binding energy, quadrupole deformation parameter, root-mean-square charge radius, and pairing energy are calculated for the even–even isotopes of [Formula: see text], which are produced in five different [Formula: see text]-decay chains, namely, [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text].....

...The epitopes were docked with the swine leukocyte antigen-1*0401 (SLA-1*0401) wherein the binding affinity, the binding energy, and the root-mean-square deviation (RMSD) per residue of epitope-SLA complexes formed were determined and compared with the influenza epitope as positive control.....

...All epitopes included in the vaccine are highly immunogenic as indicated by favorable binding affinity, low binding energy, and acceptable root-mean-square deviation (RMSD).....

...The binding energy, the root-mean-square radius, the magnetic dipole moment, the electric quadrupole moment, and the moment of inertia of the nucleus 6Li are calculated by applying different models.....

...The Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of gyration (Rg), and binding energy values obtained after 100 ns of MDS revealed good stability of these compounds in the binding sites of the proteins while important pharmacophore features were also identified.....

...Background: Accessing COVID-19 vaccines is a challenge despite successful clinical trials This burdens the COVID-19 treatment gap, thereby requiring accelerated discovery of anti-SARS-CoV-2 agents Thus, this study explored the potential of anti-HIV reverse transcriptase (RT) phytochemicals as inhibitors of SARS-CoV-2 non-structural proteins (nsps) by targeting in silico key sites in the structures of SARS-CoV-2 nsps Moreover, structures of the anti-HIV compounds were considered for druggability and toxicity 104 anti-HIV phytochemicals were subjected to molecular docking with papain-like protease (nsp3), 3-chymotrypsin-like protease (nsp5), RNA-dependent RNA polymerase (nsp12), helicase (nsp13), SAM-dependent 2’-O-methyltransferase (nsp16) and its cofactor (nsp10), and endoribonuclease (nsp15) Drug-likeness and ADME (absorption, distribution, metabolism, and excretion) properties of the top ten compounds per nsp were predicted using SwissADME Their toxicity was also determined using OSIRIS Property Explorer Results: Among the twenty-seven top-scoring compounds, the polyphenolic natural products amentoflavone (1), robustaflavone (4), punicalin (9), volkensiflavone (11), rhusflavanone (13), morelloflavone (14), hinokiflavone (15), and michellamine B (19) were multi-targeting and had the strongest affinities to at least two of the nsps (Binding Energy = -7 7 to -10 8 kcal/mol) Friedelin (2), pomolic acid (5), ursolic acid (10), garcisaterpenes A (12), hinokiflavone (15), and digitoxigenin-3-O-glucoside (17) were computationally druggable Moreover, compounds 5 and 17 showed good gastrointestinal absorptive property Most of the compounds were also predicted to be non-toxic Conclusions: Twenty anti-HIV RT phytochemicals showed multi-targeting inhibitory potential against SARS-CoV-2 nsp3, 5, 10, 12, 13, 15, and 16, and can therefore be used as prototypes for anti-COVID-19 drug design.....

...Corona viruses were first identified in 1931 and SARS-CoV-2 is the most recent COVID-19 is a pandemic that put most of the world on lockdown and the search for therapeutic drugs is still on-going Therefore, this study uses in silico screening to identify natural bioactive compounds from fruits, herbaceous plants and marine invertebrates that are able to inhibit protease activity in SARS-CoV-2(PDB: 6LU7) We have used various screening strategies such as drug likeliness, antiviral activity value prediction, molecular docking, ADME (absorption, distribution, metabolism, and excretion), molecular dynamics (MD) simulation and MM/GBSA (molecular mechanics/generalized born and surface area continuum solvation) 17 compounds were shortlisted using Lipinski’s rule 5 compounds revealed significantly good predicted antiviral activity values and out of them only 2 compounds, Macrolactin A and Stachyflin, showed good binding energy values of -9 22 and -8 00 kcal/mol within the binding pocket, catalytic residues (HIS 41 and CYS 145) of Mpro These two compounds were further analyzed for their ADME properties The ADME evaluation of these 2 compounds suggested that they could be effective as therapeutic agents for developing drugs for clinical trials MD simulations showed that protein-ligand complexes of Macrolactin A and Stachyflin were stable for 100 nano seconds The MM/GBSA calculations of Mpro – Macrolactin A complex indicated higher binding free energy (-42 58 ± 6 35 kcal/mol) with Mpro protein target receptor (6LU7) DCCM and PCA analysis on the residual movement in the.....

...Further, in silico technique was undertaken to identify ubiquitous promising hits against DPP-IV enzyme and this was followed by calculation of binding energy and absorption, distribution, metabolism, excretion (ADME) prediction that could possibly support their pharmacokinetic prospective.....

...After ADMET (absorption, distribution, metabolism, excretion, and toxicity) profile and binding energy calculation through MM-GBSA for top five hits, Sterenin M was proposed as a SARS-CoV2-Mpro inhibitor with validation of molecular dynamics (MD) simulation study.....

...Docking-based virtual screening and binding energy prediction were performed, followed by Absorption Distribution Metabolism Excretion calculation.....

...Under Tersoff-Erhart-Albe potential (TEA) and environment-dependent interatomic potential (EDIP), graphene buffer layer (GBL) is epitaxially grown by simulated annealing method, and simulations show that TEA potential is superior to EDIP potential by evaluation of nucleation temperature, radial distribution function, average atomic binding energy, atomic structure and bond length.....

...To investigate the adsorption phenomenon and the binding process of GEM on the Sudlow sites of HSA, the dynamics of GEM molecule, radial distribution function, radius of gyration, solvent-accessible surface area, hydrogen bonding, vdw energy, and free binding energy results are analyzed.....

...The effects of the water layer on the crystal surfaces were quantified in terms of binding energy and the radial distribution function using molecular dynamics simulations.....

...The radial distribution function and binding energy indicated that NC/plasticizers blends showed stronger intermolecular interaction of van der Waals and hydrogen bonds.....

...Through the presence of nano-MoS2 particles in the polymer chain and elemental molecular binding energy, phase transformation is confirmed by scanning electron microscopy (SEM) with energy dispersive spectrometer (EDS), x-ray photoelectron spectroscopy (XPS) and Fourier transform-infrared spectroscopy (FTIR), respectively.....

...The composite films were characterized with scanning electron microscopy (SEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and UV–visible spectroscopy for the film surface and cross-sectional morphology, crystalline structure, atomic binding energy, and light absorbance, respectively.....

...MD simulations confirmed that the aggregation of CaStr2 on the β-NA surface, observed experimentally using polarized optical microscopy and scanning electron microscopy, resulted from the binding energy for the interaction between ZnAA and CaStr2 being higher than that for iPP/CaStr2.....

...Scanning electron microscopy images, specific surface area, pore volume, cation exchange capacity, X-ray diffraction patterns, and binding energy of RB and acid-activated bentonites were also evaluated.....

...The results show that these effects cause significant changes on donor binding energy and optical absorption coefficients.....

...In this article, first-principles calculations are employed to comprehensively study the fundamental photovoltaic properties, such as the lattice thermodynamics and phonon stability, band gap, antibonding character of band-edge states, electron and hole effective masses, exciton binding energy and optical absorption coefficient of CuAlX2 (X ​= ​S, Se and Te) materials.....

...In this work, we perform a theoretical investigation on the effect of position-dependent effective mass on binding energy and optical absorption coefficient for donor impurities in single and double quantum wells defined by Konwent potential.....

...Moreover, Ga2OSe monolayer has appropriate band alignment, distinguished optical absorption coefficient (105 cm-1), low exciton binding energy (0.....

...The study of the structure–activity relationship based on the molecular docking analysis showed a low binding energy, a correct mode of interaction in the active pocket of the target enzyme, and an ability to interact with the key residues of glycosidic cleavage (GLU-230 and ASP-206), explaining the inhibitory effects of α-amylase established by several derivatives.....

...More so, the docking analysis showed most of the phytochemicals have good binding affinity to the cytokine with ellagic acid showing the highest affinity with a binding energy of − 6.....

...The molecular docking analysis showed that cucurbitacins 2 and 3 have binding energy of -6.....

...Molecular docking analysis showed that Cholest-5-en-3-ol and Cholesta-4,6-dien-3-ol showed better interactions than control with binding energy -9.....

...These 3D non-fullerene acceptors are theoretically analysed for UV-Vis absorption, frontier molecular orbitals (FMOs), density of states (DOS), Transition density matrix (TDM), internal molecular reorganization energy, the binding energy, and interaction with renowned donor PTB7-Th.....

...Some geometric parameters like density of states, binding energy, transition density matrix, absorption maxima, charge transfer analysis and frontier molecular orbitals are performed in order to examine the photovoltaic characteristics of newly designed molecules.....

...Examination of the frontier molecular orbitals, the binding energy, transition density matrix, the reorganization energy, and open-circuit voltage are implemented that offered the fundamental knowledge on the transmission of charges and electronic excitation.....

...the 3-D geometries of designed molecules, photovoltaic properties, reorganization energies, dipole moment, transition density matrix (TDMs), open-circuit voltage (Voc) and Exciton Binding Energy (Eb).....

...Four epitopes (RVTGGVFLV, GLLGFAAPF, LLDDEAGPL and YMDDVVLGA) had low binding energy and two epitopes (RVTGGVFLV and GLLGFAAPF) had a high binding affinity.....

...Free binding energy predictions by MM-PBSA method showed the high binding affinity of the identified compounds toward their respective targets.....

...org/ with accession number (7DMU , 5sy1)ResultsOur results showed that COVID-19 Spike protein exhibited a high binding affinity for human STRA6 and a low binding energy with it.....

...Finally, based on the free binding energy analysis, the candidate natural product Gypenoside LXXV may bind to 3CL pro with high binding affinity.....

...Using the molecular docking method, we evaluated the binding affinity of each ligand (quercetin)–target and discovered that quercetin and MAPK1 showed the strongest calculated binding energy among the four ligand–target complexes.....

...Primary screening identified 314 promising molecules for αSN monomer, which were further analyzed in details by their binding energy and binding modes through molecular docking method.....

...Afterward, with the molecular docking method and its ranking algorithm, the configuration of ten complexes with more negative binding energy and steady-state was calculated.....

...In this study, molecular docking method revealed strong binding affinity of the compound for ten proteins essential for SARS-CoV-2 multiplication in host cells, including seven nonstructural proteins, two structural proteins and one receptor protein, with a binding energy of -7.....

...4 phosphate buffer 70:30 v/v as a mobile phase) and calculated molecular descriptors (molecular weight—MW; molar volume—VM; polar surface area—PSA; total count of nitrogen and oxygen atoms—(N+O); H-bond donor count—HD; H-bond acceptor count—HA; distribution coefficient—log D; total energy—ET; binding energy—Eb; hydration energy—Eh; energy of the highest occupied molecular orbital—EHOMO; energy of the lowest unoccupied orbital—ELUMO; electronic energy—Ee; surface area—Sa; octanol-water partition coefficient—log P; dipole moment—DM; refractivity—R, polarizability—α) and their combinations (Rf/PSA, RM/MW, RM/VM) were tested in order to generate useful models of solutes’ skin permeability coefficient log Kp.....

...The structural and electronic properties, binding energy, highest occupied molecular orbital and lowest unoccupied molecular orbital of the most stable configuration were also analyzed.....

...We observe that doping monometallic Pt clusters even with a single Re atom increases their binding energy values and widens the bimetallic cluster highest occupied molecular orbital-lowest unoccupied molecular orbital gap.....

...Total atomization energies and thermochemical properties such as electron affinity (EA), ionization potential (IP), binding energy, hardness, and highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap are obtained and compared with those of pure germanium clusters.....

...Also, the atomic level interactions of HMG-CoA reductase binding pocket with EA in comparison to SIM were examined by the molecular docking approach to ascertain their comparative binding energy (ΔG) and binding pose.....

...In this paper, the possible use of graphene oxide (GO) to destroy SARS-CoV-2 of COVID-19 is modeled A molecular docking approach was first conducted to estimate the binding energy of GO with the spike glycoprotein of SARS-CoV-2 virus (SGCoV) A simple space-limited geometry model is used to set up the maximum limit of SARS-CoV-2 that can be absorbed on the GO surface Using the GO surface as a hotbed for virus destruction and utilizing the unique properties of GO (the molecular weight, the area to mass ratio, and the specific heat), we build a thermal-based model to explore the possibility of destroying the adsorbed SARS-CoV-2 on the GO-coated cylindrical probe A hypothetical design of a medical device that could benefit from this model is also proposed here © 2021 by the authors.....

...Therefore, this study aims to find potentials antibacterial compounds from tea polyphenols that can inhibit PBP2a in MRSA with better binding energy than the currently available drugs using the molecular docking approach.....

...The protein-ligand binding activity of the drug molecule has been analyzed theoretically from the molecular docking approach with the predicted targets in terms of binding energy and conventional H-bond with residue.....

...MM/PB(GB)SA binding energy calculation showed that compounds 20 and 30 have higher binding affinity among the other compounds.....

...Amongst them, ZINC31166967 and ZINC31162553 exhibited relatively higher binding affinity towards 5-HT1BR with the binding energy of − 10.....

...Among the six derivatives, compounds 2 and 4 showed higher binding affinities with binding energy of − 6.....

...The molecular docking results indicated that 9 exhibited the best binding affinity to the Pf LDH enzyme in terms of low binding energy (− 8.....

...Molecular docking results showing best binding affinity for GST+ Methyl parathion with binding energy of -4.....

...L1 shows best binding affinity with influenza A virus polymerase PB2 subunit (2VY7) with binding energy −11.....

...3 kcal/mol) followed by combined MD simulations and MM-GBSA binding energy calculations.....

...The microscopic mechanism by which this phenomenon occurs is that CWTB has the largest binding energy with the aromatics (1150–1350 kcal/mol), followed by the saturates (740–830 kcal/mol), followed by the resins (90–330 kcal/mol), and the smallest binding energy with the asphaltenes (100–140 kcal/mol), which causes CWTB to absorb the light components of the asphalt (aromatics and saturates).....

...The microscopic mechanism by which this phenomenon occurs is that CWTB has the largest binding energy with the aromatics (1100–1400 kcal/mol), followed by the saturates (700–900 kcal/mol), followed by the resins (200–450 kcal/mol), and the smallest binding energy with the asphaltenes (110–160 kcal/mol), which causes CWTB to absorb the light components of the asphalt (aromatics and saturates).....

...After a selective analysis of over 1000 drugs, processed with Pyrx (a Virtual Screening software for Computational Drug Discovery) in the Ligand Binding site pocket of the protein (ID PDB 2OAX Chain A:), we noticed high values of Binding Energy, about −13.....

...Subsequently, a two-stage filter, first based on protein–ligand docking binding energy value and second based on protein residues in the ligand-binding site and non-covalent interactions between the protein residues and the ligand in the best-docked pose, was used to identify 368 phytochemicals as potential inhibitors of SARS-CoV-2 helicase Nsp13.....

...In addition, in silico experiments have shown that the sulfonamide chalcone fits well in the ligand-binding site of EGFR with seven μ-alkyl binding energy interactions on the ligand-binding site.....

...8 Kcal/mol) was a potent larvicide with more binding energy than control permethrin (−9.....

...Our results showed that PGG preferentially binds to a pocket that contains residues Glu 340 to Lys 356 of spike-RBD with a relatively low binding energy of -8 kcal/mol.....

...Amongst these, the range of binding energy was from 3-7 kcal/mol for spike protein and 2-8 kcal/mol for the main protease.....

...Compared to fluconazole, the test compounds showed better binding energy values (−4.....

...In the in silico docking studies these three compounds showed better binding energy (> 100 kcal/mol) and higher number of interactions than nicotinamide (binding energy -88.....

...The binding energy of all compounds showed better results than the native ligand (Boceprevir).....

...The presence of sp3–C groups with low binding energy corresponds to tunable charged defects and the oxygen vacancies confirmed by the O 1s spectra that plays a decisive role in the resistive switching mechanism, as revealed by X-ray photoemission spectroscopy (XPS).....

...Here, we report experimental evidence concerning the binding energy change in the ferromagnetic layer/ferroelectric substrate heterojunction using X-ray photoemission spectroscopy.....

...X-ray photoemission spectroscopy (XPS) measurements were used to examine the dependency of the chemical state on the KF PDT process time, and from the results, we formulated a chemical reaction model based on the shift in the elemental binding energy following deposition of the CBD-Zn(O,S) buffer layer.....

...The study was extended further to screen antiviral phytocompounds through quantitative structure activity relationship and molecular docking to identify davidigenin, from licorice as the best novel lead with good interactions and binding energy.....

...Within, we propose a universal model built using a neural network and quantitative structure activity relationships to predict the binding energy between guest and host molecules using input features.....

...Quantum mechanics-based quantitative structure-activity relationship envisages the binding energy for ligands applying partial least square (PLS) regression.....

...The severity of the COVID-19 pandemic necessitated the search for drugs against the causative viral agent, SARS-CoV-2 Among the promising targets is the viral surface of SARS-CoV-2 adorned by spike proteins appearing as crown-like structures known for their function in viral attachment and entry mechanisms To exploit the potential of previously reported antiviral microbial metabolites, we explored the antagonistic prospects of myxobacterial secondary metabolites against receptor-binding domains (RBD) to host cell receptors namely angiotensin-converting enzyme 2 (ACE2), basigin (CD147) and glucose-regulated protein 78 (GRP78) as well as the binding site of neuropilin-1 (NRP1) in the SARS-CoV-2 spike protein using in silico molecular interaction based approaches such as molecular and protein-protein docking along with an investigation of their pharmacokinetic profiles Thus, the cyclic depsipeptide chondramides in general conferred high affinity and demonstrated strong binding to true viral hot spots in the spike protein such as Arg403, Gln493 and Gln498 with high selectivity compared to most of the host cell receptors studied The binding energy (BE) of chondramide C3 (1), being the top ligand against ACE2 and CD147 RBD, remained relatively constant when docked against most of the spike variants such as A475V, L452R, V483A, S477N, F490L and V439K On the other hand, the parent congener chondramide C (2) exhibited strong affinity against the UK variant (N501Y), the South African variant (E484K) and the globally prevalent D614G along with its co-occurring mutation in the RBD, I472V Meanwhile, chondramide C6 (29) showed highest BE towards GRP78 RBD To study the effect of complexed chondramide ligands, protein-protein binding experiments were carried out using high-ambiguity driven docking (HADDOCK) which showed weaker binding affinity between spike and the target host receptors The in silico active chondramides in general conferred favourable pharmacokinetic properties illustrating their potential to be developed as anti-COVID-19 drugs that limit viral attachment and minimize infection.....

...Molecular modeling showed that these substitutions increase the mean binding energy, suggestive of potential adaptation of the SARS-CoV-2 S protein to the mink angiotensin-converting enzyme 2 (ACE2) receptor.....

...The rutin showed optimum binding affinity with a molecular target (angiotensin-converting-enzyme) with the binding energy of −9.....

...The ligand seselin showed the best interaction with receptors, spike protein S2, COVID-19 main protease and free enzyme of the SARS-CoV-2 (2019-nCoV) main protease with a binding energy of -6.....

...The emergence of the COVID-19 pandemic declared the huge need of humanity for new and effective antiviral drugs The reported antimicrobial activities of Artemisia sublessingiana encouraged us to investigate the ethanol extract of its aerial parts which led to the isolation of six flavonoids and a sesquiterpenoid The structures of the isolated compounds were elucidated by EI-MS, 1D, and 2D NMR spectroscopic methods to be (1) eupatilin, (2) 3′,4′-dimethoxyluteolin, (3) 5,7,3′-trihydroxy-6,4′,5′-trimethoxyflavone, (4) hispidulin, (5) apigenin, (6) velutin, and (7) sesquiterpene lactone 8α,14-dihydroxy-11,13-dihydromelampolide The isolated compounds were in silico examined against the COVID-19 main protease (Mpro) enzyme Compounds 1–6 exhibited promising binding modes showing free energies ranging from −6 39 to −6 81 (kcal/mol) The best binding energy was for compound 2 The obtained results give hope of finding a treatment for the COVID-19 pandemic [ABSTRACT FROM AUTHOR] Copyright of Journal of Chemistry is the property of Hindawi Limited and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission However, users may print, download, or email articles for individual use This abstract may be abridged No warranty is given about the accuracy of the copy Users should refer to the original published version of the material for the full abstract (Copyright applies to all s ).....

...ligands was bound with COVID-19 main protease above -8,0 kcal/mol binding energy.....

...The selected 9‐(N‐arylmethylamino) noscapinoids revealed improved predicted binding energy of −6.....

...The selected derivatives such as 9-4-tBu-Ph-Diyne (20p), 9-3,4-Di-Cl-Diyne (20k) and 9-3,4-Di-F-Diyne (22s) noscapinoids revealed improved predicted binding energy of -6.....

...The selected 1,3-diynyl-noscapinoids, 20-22 revealed improved predicted binding energy of -6.....

...In-silico results revealed that SR-5, SR-8, SR-9 and SR-10 exhibited high affinity with 3-hydroxy-3-methylglutaryl coenzyme A (HMGCoA) possessing binding energy values of -8.....

...RESULTS In-silico results revealed that continentalic acid exhibits binding energy values of - 5 to - 9.....

...The in-silico results revealed that outer membrane protein OmpF showed the highest negative binding energy, i.....

...1/2 and SUR2A/B and on the sulfonylureas site showing low binding energy <6 Kcal/mol for the KIR6.....

...The docked molecules having binding energy ≤-6 kcal/ mol were considered as active/hit molecules.....

...Between 4 and 6 kcal/mol of this dianion binding energy is expressed at the transition state for phosphite dianion activation of the respective enzyme-catalyzed reactions of truncated substrates d-xylonate or d-xylose.....

...4 kcal/mol to the overall binding energy.....

...4 kcal/mol of binding energy and 3.....

...4 kcal/mol binding energy.....

...In addition, the exciton-binding energy, refractive index and high-frequency dielectric constant are calculated.....

...The optical parameters such as exciton-binding energy, refractive index and high-frequency dielectric constant are calculated, too.....

...In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated.....

...Then the thermal conductivity, glass transition temperature, elastic modulus, dielectric constant, free volume fraction, mean square displacement, hydrogen bonds, and binding energy of the five models were calculated.....

...The compatibility of SBS-modified asphalt (SBSMA) was simulated based on self-assembly theory using indexes of binding energy, mean square displacement, diffusion coefficient, and relative concentration distribution.....

...At the same time, the thermomechanical properties were closely related to the microstructure such as fractional free volume (FFV), mean square displacement (MSD), and binding energy.....

...Except for the binding energy and the equation of state of pure neutron matter in low-density cases, the nuclear matter property predictions of all parameter sets used are relatively compatible with experimental data and the chiral effective field theory result.....

...We obtained a density-dependent analytical expression of binding energy per nucleon for different neutron-proton asymmetry of the nuclear matter (NM) with a polynomial fitting, which manifests the results of effective-field theory motivated relativistic mean-field (E-RMF) model.....

...In this work we compute the binding energy of the hypertriton using the ab initio hypernuclear no-core shell model (NCSM) with realistic interactions derived from chiral effective field theory.....

...AREAS COVERED Quantum-molecular mechanics model, which includes molecular docking, molecular dynamics simulations, and data on binding energy, provides insights into screening stabilizers based on their molecular behaviors at the atomic level.....

...In silico studies such as molecular docking, molecular dynamics (MD) simulation and binding free energy analyses showed greater binding energy values and interaction stability of MA with HDAC8 compared to other phytocompounds of HC9.....

...The dual inhibition specificity approach implemented in present study using molecular docking, molecular dynamics (MD), principal component analysis (PCA), free energy landscape (FEL) and MM/PBSA binding energy studies.....

...Although solution-processed organometal halide perovskites (OHPs) have attracted much attention for solar cell applications due to their superior photoelectric properties, such as strong band-edge absorption, small exciton binding energy, balanced electron-hole transport, superb charge carrier mobility, etc.....

..., charge carrier mobility, redox potential, and exciton binding energy) can be easily tuned via structural design.....

...06(1) eV, an exciton binding energy of 25 meV, a substantial charge-carrier mobility (1.....

...Scoring function criteria was applied to prioritize molecules with strong binding affinity (binding energy < -11 kcal/mol) and as such two compounds: Strychnogucine A and Galluflavanone were filtered.....

...The Docking analysis indicated that the ingredient-target interaction network was reliable; most ligand-receptor had a strong binding affinity (lowest binding energy: −6.....

...Theoretical study proved strong binding affinity toward different proteins (2c6o, 3EYL, 1m17, and 3wze) with different free binding energy for 2c equaled (-18.....

...31 Kcal/mol binding energy) and curcumin II showed better binding affinity (− 7.....

...Similarly, Withanolide_D and Withanolide_G were predicted to have a better binding affinity with PLpro, Withanolide_M with 3CLpro, and Withanolide_M with spike protein based on binding energy and number of hydrogen bond interactions.....

...From the calculated binding energy (E bind), it was found that the order of the binding energies between the crystalline surfaces (1 0 0), (0 1 0) and (0 0 1) and HTPB is (1 0 0) > (0 0 1) > (0 1 0).....

...The binding energy between CL-20/TNT co-crystal (1 0 0) surface and F2311, pair correlation function, the maximum bond length of the N–NO2 trigger bond, and the mechanical properties of the PBXs were reported.....

...The calculated properties including binding energy, two-neutron separation energy, two-neutron shell gap, neutron, proton and charge radii, quadrupole deformation and neutron pairing gap were discussed and compared with available values of experimental data, finite range droplet macroscopic model, relativistic mean field and HFB based on D1S Gogny force.....

...Binding energy, single neutron separation energy, neutron shell gap, two neutron separation energy, and reduced transition probability, are explained with the consideration of the contributions of the high-energy configurations beyond the model space of sd-shell.....

...In this study a computer-aided approach to de novo design of chemical entities with drug-like properties against the SARS-CoV-2 Spike protein bound to ACE2 is presented A structure-based de novo drug design tool LIGANN was used to produce complementary ligand shapes to the SARS-CoV-2 Spike protein (6M0J) The obtained ligand structures - potential drug candidates – were optimized and virtually screened Hit ligands were considered all that showed initial binding energy scores ≤ -9 0 kcal mol-1 for the protein These compounds were tested for drug-likeness (Lipinski’s rule and BOILED Permeation Predictive Model) All satisfying the criteria were re-optimized (geometry & frequencies) at the HF-3c33 level of theory and virtually screened against 6M0J Molecular dynamics (MD) simulations were used to assess the structural stability of selected 6M0J/novel compound complexes Synthetic pathways for selected compounds from commercially available starting materials are proposed.....

...The binding energy (Eb) for the formation of endohedral (Cl-@C60)(MLn)+ and exohedral (Cl-C60)(MLn)+ complexes by the chloro-fulleride ligands ranges from -116 to -170 kcal mol-1 and from -111 to -173 kcal mol-1, respectively.....

...The recent outbreak of the coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) in the last few months raised global health concern Previous research described that remdesivir and ritonavir can be used as effective drugs against COVID-19 In this study, we applied the structure-based virtual screening (SBVS) on the high similar remdesivir- and ritonavir-approved drugs, selected from the DrugBank database as well as on a series of ritonavir derivatives, selected from the literature The aim was to provide new potent SARS-CoV-2 main protease (Mpro) inhibitors with high stability The analysis was performed using AutoDock VINA implicated in the PyRx 0 8 tool Based on the ligand binding energy, 20 compounds were selected and then analyzed by AutoDock tools Among the 20 compounds, 3 compounds were selected as high-potent anti-COVID-19 [ABSTRACT FROM AUTHOR] Copyright of Journal of Chemistry is the property of Hindawi Limited and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission However, users may print, download, or email articles for individual use This abstract may be abridged No warranty is given about the accuracy of the copy Users should refer to the original published version of the material for the full abstract (Copyright applies to all s ).....

...Background: Since the emergence of coronavirus disease 2019 to date, there is no available approved drug or definitive treatment for coronavirus disease 2019 viral infection, and the identification of novel hits against therapeutic targets has become a global emergency Echinacea purpurea is a traditional herb utilized to treat cough, fever, sore throat, respiratory tract infection, and so on as an immune stimulant In this study, in silico molecular docking approach was used to screen phytocompounds from E purpurea against severe acute respiratory syndrome coronavirus 2 main protease 3C-like protease (3CLpro) and severe acute respiratory syndrome coronavirus main peptidase (96% sequence similarity) to blunt the viral gene expression and viral replication Methods: Initially, we screened phytocompounds for their druggability and ADMET property Furthermore, x-ray crystallographic structures of main proteases 3CLpro and main peptidase having Protein Data Bank ID 6LU7 and 2GTB were used as protein targets for the identification of potential drug candidates We performed docking using AutoDock Vina by PyRx 0 8 software BIOVIA Discovery Studio Visualizer v2019 was used to analyze ligand-protein complex The probable protein targets of the selected compound were predicted by BindingDB (P = 0 7) STRING and Kyoto Encyclopedia of Genes and Genomes pathways are utilized to identify the molecular pathways modulated by the predicted targets (FDR = 0 05), and the network interaction between compounds and protein pathways was constructed by Cytoscape 3 6 1 Results: Among all the compounds, chlorogenic acid showed druggable characteristics and scored the lowest binding energy with main protease and main peptidase via interacting with active site 1 domain amino acid residues Interestingly, chlorogenic acid interacted with Phe140 main protease 3CLpro, which is potentially involved in the dimerization Enrichment analysis identified chlorogenic acid to modulate insulin resistance, necroptosis, interleukin-17, tumor necrosis factor signaling pathway, legionellosis, T helper 17 cell differentiation, advanced glycation end products and receptor for advanced glycation end products, mitogen-activated protein kinase, Ras, estrogen, vascular endothelial growth factor, B-cell receptor, nuclear factor kappa B, Rap1, hypoxia inducible factor-1, phosphatidylinositide 3-kinase-Akt, insulin, mechanistic target of rapamycin, p53, retinoic acid inducible gene I like receptor, and ErbB signaling pathways Conclusion: Chlorogenic acid may act as a potent main protease 3CLpro inhibitor and may also inhibit the severe acute respiratory syndrome coronavirus 2 dimerization, viral gene expression, and replication within the lung epithelium Chlorogenic acid may go a long way in finding one of the multipronged solutions to tackle coronavirus disease 2019 viral infection in the future.....

...Severe Acute Respiratory Syndrome (SARS-CoV2) infected about 93 million people and killed over two million worldwide The disease transmits very quickly, therefore;due to its severity and widespread the World Health Organization has declared this menace as ‘Global Pandemic’ An urgent need was felt to manage this disease through aggressive and efficient research process all over the globe That’s why drug re-purposing of 212 chemical entities (CEs) against SARS-COV2 was found to be one of the efficient ways in finding new indications of already discovered drugs amisdst of the discovery of a new drug Results of this study revealed that out of 212 CEs, only Etodolac forms a hydrogen (H)-bond with a relatively low energy and active central fragment, demonstrating more significant interaction with SARS-CoV2 viral proteins Other CEs exhibit good pharmacokinetics properties with the least acute toxicity through ADMET analysis We also discovered other therapeutic applications of these CEs through Molinspiration Etodolac, a non-steroidal anti-inflammatory drug forms H-bonding with 5 6 kcal/mol binding energy with active residues of this receptor This drug created H-bonding with PHE326 and PRO328, with pyridine group, and was found more suitable to control SARS-CoV2.....

...The rapid transmission of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) resulted in the coronavirus disease 2019 pandemic This has caused a global health emergency that warrants accelerated vaccine development Herein, immunoinformatics was utilized in evaluating experimentally validated SARS-CoV CD4+ and CD8+ epitopes retrieved from the database as a potential vaccine against SARS-CoV-2 The protein sequences of SARS-CoV-2 were retrieved Then, multiple sequence alignments and protein variability analysis of retrieved were conducted to obtain highly conserved sequences SARS-CoV epitopes having a 100% overlap with the highly conserved protein sequence of SARS-CoV-2 were further analyzed to identify major histocompatibility complex (MHC) allele binders Epitopes with significant matches to known human protein sequences were excluded to avoid cross-reactivity Population coverage (PC) for an optimized set of CD4+ and CD8+ epitopes was also estimated SARS-CoV-2 epitopes were docked with structures of identified MHC alleles Binding energy and dissociation constant were calculated to analyze the stability of the epitope-MHC complex To further evaluate the stability of interaction, the root mean square deviation plot was obtained using molecular dynamics simulation This work identified a highly conserved potential SARS-CoV-2 vaccine comprising three CD4+ epitopes GAALQIPFAMQMAYRF, MAYRFNGIGVTQNVLY, and QALNTLVKQLSSNFGAI with worldwide PC of 81 81% and seven CD8+ epitopes RLNEVAKNL, VLNDILSRL, GMSRIGMEV, LLLDRLNQL, MEVTPSGTWL, RRPQGLPNNTASWFT, and LQLPQGTTL with global PC of 89 49% © 2020 Leana Rich De Mesa Herrera This is an open access article distributed under the terms of the Creative Commons Attribution 4 0 International License (https://creativecommons org/licenses/by/4 0/).....

...Reorientation of several crucial residues at the RBD-ACE2 interface facilitates additional hydrogen bond formation for the V367F variant which enhances the binding energy during ACE2 recognition.....

...The results were analysed based on three parameters: binding energy value, hydrogen bond formation and hydrophobic interaction between the compound and the protein at the binding site.....

...In an outstanding manner, COVID-19 Spike protein exhibited high docking score with human STRA6 with low binding energy.....

...In an outstanding manner, COVID-19 Spike protein exhibited high docking score with human STRA6 with low binding energy.....

...The title compounds were evaluated for their in vitro anti-inflammatory activity and showed excellent to moderate activity and molecular docking studies were supporting anti-inflammatory activity exhibiting high inhibition constant and binding energy.....

...Furthermore, the relative orientation of the two interacting partners may affect the type of signal produced (e g , agonism vs antagonism) [ ]docking is useful for predicting both the strength and type of signal produced Molecular docking is one of the most frequently used methods in structure-based drug design, due to its ability to predict the binding-conformation of small molecule ligands to the appropriate target binding site The AutoDock 4 2 programme revealed that hydroxyl group of lupeol formed two hydrogen bonds with the ASP32 (catalytic aspartic residue) and SER35 residues of BACE1 with the binding energy of (-8 2kcal/mol), while the ketone group of lupenone did not form any hydrogen bonds with BACE1 giving evidence for less binding affinity Lakshmana Rao ATMAKUR and et al used AutoDock softwear for In vitro anti-inflammatory activity was checked by human red blood cell (HRBC) membrane stabilization and protein denaturation.....

...Parameters related to the performance of DSSCs such as absorption spectra, intramolecular charge transfer indices, frontier molecular orbitals, light harvesting efficiency, excited-state lifetime, exciton binding energy, electrostatic potential, charge transfer and electron injection ability were studied using results obtained from electronic structure calculations.....

...Furthermore, the study investigates the influence of heterocyclic unit in HOMO-LUMO gap, NLO activity, exciton binding energy, light harvesting efficiency, electron injection properties in VCFOs& VCTOs.....

...The results indicate that the binding energy for NO adsorption on the pristine graphene surface (graphene-NO), Na-decorated pristine graphene surface (graphene-Na-NO), defect graphene surface (gsv-NO) and Na-decorated defect graphene (gsv-Na-NO) is −5.....

...The results show that the binding energy of a single Pb atom on pristine graphene surface is −0.....

...The donor ground-state binding energy and the optical integrals act in an opposite manner to tailor the magnitudes and peak positions of shallow-donor-related PICS by changing radiation field through the LdCP or by changing magnetic field, hydrostatic pressure, and temperature, leading to a blueshift or redshift of shallow-donor-related PICS spectrum and to a decrease or increase of shallow-donor-related PICS magnitude manipulated by these factors.....

...The (0 0 1) pristine surface yields the best fitting results to the experimental data, which is ascribed as the calibrated XPS lattice oxygen O 1s peak with binding energy of 529.....

...CONCLUSION CD and in silico studies suggested that the nucleopeptide bound the BSA protein with high affinity according to different binding modes, as testified by binding energy scores lower than -11 kcal/mol.....

...Τhe Absorption Spectrum, the Binding Energy together with the highest occupied – lowest unoccupied molecular orbitals (HOMO-LUMO) gap, were included in the calculations of magnesium monochalcogenides.....

...Due to the large exciton binding energy, two-dimensional (2D) transition metal dichalcogenides (TMDCs) provide an ideal platform for studying excitonic states and related photonics and optoelectronics.....

...The effect of thickness of cesium lead halide perovskite CsPbBr3 nanoplatelets (NPLs) on their electronic structure and optical properties are investigated using an effective-mass envelope function theory based on the 8-band k·p model with the consideration of exciton binding energy.....

...The free-exciton binding energy is calculated with an anisotropic Wannier–Mott model and found equal to 9.....

...The Cu2+ doping strategy significantly decreases the intrinsic chlorine defects, ensuring that the inferior CsPbCl3 quantum dots are transformed into two-dimensional nanosheets with enhanced violet photoluminescence and increased exciton binding energy.....

...Despite the great advances, challenge remains due to low quantum efficiency and small exciton binding energy.....

...While the high exciton binding energy in the hundreds of millielectronvolts indicates excitons as the primary photoexcitations, recent reports found evidence for dark, Coulombically screened populations, which form via strong coupling of excitons and the atomic lattice.....

...In addition, with respect to fluorination, chlorination generally would bring stronger simulated interfacial absorption spectrum, the smaller exciton binding energy of local excited state of monomers and charge transfer state at the interface, smaller singlet−triplet energy gap, the higher total oscillator strength of all CT states, and larger interfacial electrostatic potential difference.....

...The optical resonances from the exciton Rydberg series indicate that the neutral exciton binding energy is over 100 meV even with the dielectric screening from hBN.....

...A type-II C2N/ZnSe heterostructure with strong light-absorption ability, high carrier mobility and low exciton binding energy, exhibits excellent photocatalytic water splitting performance.....

...Further analysis using calculated molecular descriptors within a suite of supervised classification algorithms revealed that light absorption, exciton electron affinity, electron affinity, exciton binding energy, and singlet–triplet energy gap had correlations with the photocatalytic performance.....

...We simultaneously observe a strong and sharp ground state exciton peak and weaker excited states in high quality monolayer samples in the reflection spectrum, which enables us to determine the exciton binding energy of ~452 meV.....

...Interestingly, we found that the exciton binding energy was substantially reduced with the narrowing of optical band gap and the increase of static dielectric constant.....

...Recently, interlayer excitons in 2D semiconductors have emerged as a promising candidate for engineering excitonic devices due to long lifetime, large exciton binding energy, and gate tunability.....

...However, the design is susceptible to the effects of exciton binding energy.....

...In this paper, based on density functional theory (DFT), we first analyze the crystal structure, electronic properties, and work function of two common bulk structures of CsPbI3 and their slices, and then, we study the carrier mobility, exciton binding energy, and light absorption coefficient.....

...Transient PL measurements reveal that exciton-exciton binding energy is dependent on the midshell thickness, which implies that the intercarrier Coulomb interaction caused by the introduction of excess charges may come under the influence of midshell thickness which is in contrast with the nearly stationary single exciton behavior.....

...The larger exciton binding energy indicates the presence of bromine vacancies and the green PL is not from CsPbBr3 PQDs.....

...The exciton binding energy and VCu level were estimated from the temperature dependence of the PL.....

...We find the exciton binding energy (EB) is larger than that of conventional halide perovskites.....

...As compared with other typical lead-free perovskite materials, the Cs3Sb2I9 microplates demonstrate excellent optoelectronic properties, including substantial enhancements in the Stokes shift, exciton binding energy and electron-phonon coupling.....

...37 eV) and the high exciton binding energy.....

...Here, the high exciton binding energy of LPKs lead to the formation of multiple photoexcited species, which greatly complicate measurement interpretation.....

...Compared with 3D perovskites, 2D perovskites have natural quantum well structures, large exciton binding energy ( E b ) and outstanding thermal stability, which shows great potential in the next-generation displays and solid-state lighting.....

...Meanwhile, AsP/Sc2CO2 heterostructure has an exciton binding energy as low as 0.....

...The calculation results indicate that subAPPC–NO2–4C(CH3)3 has an appropriate dipole moment, low exciton binding energy, and strong absorption strength among subAPPC derivatives, and may be a promising donor material.....

...The microplates have a smooth hexagonal morphology and show a large Stokes shift of ∼450 meV and exciton binding energy of ∼200 meV.....

...Our results indicate that massive carriers in flat bands with highly localized electron and hole wave functions significantly reduce the screening and enhance the exchange interaction, leading to an unusually large triplet exciton binding energy (∼1.....

...Multi-scale theoretical calculation methods were used to investigate the photoelectronic properties of these new FREAs, including energy level, absorption spectrum, exciton binding energy, and electron mobility.....

...Low-dimensional metal halide perovskites (LMHPs) hold promising potential for light emitting diodes due to high color purity, strong exciton binding energy, and facile film fabrication of the emitting layer.....

...Exciton binding energy is an important factor in photovoltaics as the formation of excitons influences the charge separation in solar cells.....

...ZnO-nanorods have great development potential in ultraviolet detection due to its high exciton binding energy.....

...A prominent effect is the renormalization of the exciton binding energy and optical strength (and hence the optical spectrum) through additional screening of the direct Coulomb term describing the attractive electron-hole interaction in the kernel of the Bethe-Salpeter equation (BSE).....

...The high thermal conductivity, high electron mobility, the direct wide band gap, and large exciton binding energy of zinc oxide (ZnO) make it appropriate for a wide range of device applications like light-emitting diodes, photodetectors, laser diodes, transparent thin-film transistors, and so forth.....

...Quasi-2D (Q-2D) perovskites are promising materials applied in light-emitting diodes (LEDs) due to their high exciton binding energy and quantum confinement effects.....

...Impact of electrostatic interactions on the exciton binding energy is also studied.....

...Interestingly, when the band gap increases, the exciton binding energy decreases.....

...The exciton binding energy is found to be dependent on the presence of large electron-phonon coupling.....

...The charge excitation and decay pathways of two-dimensional heteroatomic quantum dots (QDs) are affected by the quantum confinement effect, bandgap structure and strong exciton binding energy.....

...The exciton binding energy can be significantly reduced with an increased tensile strain, being helpful for the separation of photogenerated electron–hole pairs.....

...We transfer the monolayers to high dielectric constant piezoelectric substrates, where the neutral exciton binding energy is reduced, allowing us to efficiently quench (above 90%) and red-shift the excitonic optical emissions.....

...We further found that the excitonic effect has a significant impact on the optical properties for monolayer group-IV tellurides, and the predicted exciton binding energy is up to 0.....

...The exciton binding energy decreases when the metal element changes from Ge to Pb and the halogen element changes from Cl to I.....

...ZnMgO, a direct wide-bandgap material with high exciton binding energy, has received widespread research attention in optoelectronics.....

...Two distinct time regimes are identified, both of which are dominated by unbound charge carriers despite the high exciton binding energy.....

...Spectroscopic and calculation results suggest that the phase transitions of the FAPbI3 play an important role for the enhancement of exciton binding energy, which increases the recombination rate.....

...An excitonic instability is revealed as a result of larger exciton binding energy than the corresponding one-electron energy gap by ∼0.....

...Moreover, the heterojunction formed between CdS and TPPA can further facilitate the effective charge separation at the interface via lower exciton binding energy compared with that of pristine TPPA.....

...12 V in an OSC device with a polymer donor PTB7, which is attributed to reduced exciton binding energy of the blend film.....

...The complexity of the system requires to take into account both the density-dependence of the exciton binding energy and the exciton-exciton interaction and correlation energy that are of the same order of magnitude.....

...The very large exciton binding energy, for instance, prevents the band gap to be determined from a simple spectral analysis of photoluminescence, and the limited lateral size of atomically thin crystals makes the use of conventional scanning tunneling spectroscopy cumbersome.....

...Moreover, the exciton binding energy 46 meV of CsPbBr3 nanocrystals is obtained by temperature-dependent steady-state photoluminescence spectroscopy.....

..., conduction band convergence), static dielectric constant, and exciton binding energy in inorganic antiperovskite nitrides by first-principles calculations.....

...Despite the large efforts in the last years, aspects such as the electronic band gap value, the exciton binding energy and the effect of point defects remained elusive, particularly when considering a single monolayer.....

...However, the origin of strong Coulomb interaction in multilayered 2H-MoTe2, including the exciton binding energy, has not been elucidated to date.....

...Lattice compression effectively regulates the excitonic features of Cs2PbI2Cl2, reducing the exciton binding energy considerably from 133 meV at ambient conditions to 78 meV at 2.....

...Combined characterizations suggest that 1O2 is the only active oxygen species, which is due to the large exciton binding energy and narrow energy gap between the lowest excited singlet state (S1) and the lowest triplet state (T1) induced by the presence of Ag+ ion.....

...The calculated results show that the quasi-2D perovskite has negative formation energy, small effective hole and electron masses, stable dynamics performance, suitable exciton binding energy and direct band gap, and H5O2 superalkali cations that don't agglomerated.....

...These would result in lower exciton binding energy and increased charge dissociation possibility with low geminate losses.....

...From a theoretical analysis of the experimental data, we evaluated the exciton binding energy and the exciton reduced mass.....

...37 eV) and high exciton binding energy (60 meV) at room temperature.....

...Moreover, the exciton binding energy and optical absorption of CsPb1-xGexBr3 could be further improved by the surface Cu dopant.....

...The exciton binding energy of g-C3N4 was estimated from the temperature-dependent photoluminescence spectra, which is a key factor for subsequent charge separation and energy transfer.....

...The maximum exciton binding energy is up to 0.....

...27 eV, while the exciton binding energy is as large as 2.....

...Analyses of the in situ high‐pressure experiments and first‐principle calculations indicate that the observed PIE can be attributed to the enhanced exciton binding energy associated with [BiBr6]3– octahedron distortion under pressure.....

...Accounting for this mechanism is crucial in the structures with the high ratio of Rabi splitting and the exciton binding energy.....

...In this article, first-principles calculations are employed to comprehensively study the fundamental photovoltaic properties, such as the lattice thermodynamics and phonon stability, band gap, antibonding character of band-edge states, electron and hole effective masses, exciton binding energy and optical absorption coefficient of CuAlX2 (X ​= ​S, Se and Te) materials.....

...Furthermore, quantum-confined radiative recombination in MQWs was verified by a large exciton binding energy of 193 meV and a short exciton lifetime of 170 ps.....

...Furthermore, the low exciton binding energy of P-GaSe/InS heterostructure highlights better light absorption performance.....

...Compared with bulk BiOCl, the VDWGs-rich atomic layers possess a weaker excitonic confinement power to decrease exciton binding energy from 137 to 36 meV, consequently yielding a 50-fold enhancement in the bulk charge separation efficiency.....

...Considering the positive electron–hole exchange interaction constant substantially changes the neutral silicon-donor bound exciton binding energy from 28.....

...It holds great promise for highly efficient nanoelectronic, optoelectronic, renewable energy, and spintronic applications thanks to the confluence of a wide spectrum of mesmerizing physical properties like a wide direct bandgap with high exciton binding energy, robust spin–orbit-coupling, excellent photoluminescence, suitable mechanical strength, and thermodynamic stability.....

...The coupling becomes comparable to the exciton binding energy, which is known as very strong coupling.....

...Spatially confined semiconductors, especially 2D van der Waals (vdW) materials, offer several advantages, such as strong Coulomb interaction, high exciton binding energy, strong carrier–carrier scattering and weak carrier–phonon coupling, resulting in slow HC cooling and restricted loss channels.....

...Strong quantum confinement of NPLs and high exciton binding energy are provided by anisotropic of nanocrystals with several nanometers thick and tens of nanometers in lateral dimensions which can be used to tune the optical absorption and photoluminescence spectra.....

...We find that elimination of the influence of the dielectric environment enables a strong electron–hole interaction and a concomitant increase in the exciton binding energy in suspended monolayer (1L) WSe2.....

...87 eV as compared with other molecules while least exciton binding energy is exhibited by X1 (0.....

...Hindering the recombination of a photogenerated carrier is a crucial method to enhance the photoelectrochemical performance of ZnO due to its high exciton binding energy.....

...Our observations indicate that the exciton binding energy is modulated by the dielectric screening of semiconductor material by the external ligand environment.....

...evGW-BSE is used to predict the (band) edge states, fundamental gap, optical gap, exciton binding energy and UV-Vis absorption spectra for a series of cuboidal MgO rocksalt nanoparticles, the largest of with has 216 atoms and edges of 1 nm.....

...89 eV), low excitons binding energy (∼0.....

...However, the photoexcited electrons and holes have huge Coulombic attraction and high exciton binding energy due to the weak screening effect and dielectric properties in many low-dimensional conjugated polymers, such as carbon nitride.....

...In addition, the MAPbI3 absorber layer provides one of the highest open-circuit voltages (Voc), low Voc loss/deficit, and low exciton binding energy, resulting in better charge transport with decent charge carrier mobilities and long diffusion lengths of charge carriers, making it a suitable candidate for photovoltaic applications.....

...In addition, the formed Cs4PbBr6 with a large bandgap can centralize carriers and confine excitons in quantum wells to realize efficient transfer, and can also constrain the crystal size and enhance the exciton binding energy of CsPbBr3, all of which facilitate the radiative recombination.....

...Zinc oxide (ZnO) is a compound semiconductor (belonging to the IIb–VI family of compounds) with a large exciton binding energy that makes it valuable for various optoelectronic applications.....

...Self-trapped charge carriers subsequently diffuse to color centers, causing broad emission that is strongly red-shifted from a direct band edge whose band gap and associated exciton binding energy shrink with increasing temperature in a correlated manner.....

...The exciton binding energy (EBE), which is a key factor in enhancing the photocurrent in the single-component device, was determined by quantum chemical calculation.....

...3 eV, large exciton binding energy of 60 meV at room temperature, high efficient photocatalyst, etc.....

...Compared with uniform nanomaterials, a weaker quantum confinement effect was observed in the tapered nanomaterials, because of which tapered InAs nanostructures have a smaller bandgap, larger separation of photoinduced carriers, and smaller exciton binding energy.....

...Owing to large exciton binding energy together with ultra-long lifetime, room-temperature exciton devices and observation of quantum behaviours have been demonstrated.....

...The large exciton binding energy (420 meV) indicates that the prepared QDs glass ceramic has a good thermal stability and the PL intensity of Cs4PbBr6 QDs and Tb3+ can be well-maintained above 70% and 89% after 8 thermal cycles between 323K and 373K.....

...These naturally self-assembled 2D IO hybrid semiconductors form multiple quantum wells (MQWs) like structure due to the quantum widths of both organic moiety and inorganic network , enabling them to show stable room temperature Mott-type excitons with large exciton binding energy.....

...It is found that the DJ perovskite using TTDMA spacer with extended π-conjugation length exhibits high film quality, large crystal size and preferred crystal vertical orientation induced by the large crystal nuclei in precursor solution, resulting in lower trap density, reduced exciton binding energy and oriented charge transport.....

...9 eV), low defect formation energy, low exciton binding energy, high mobility of charge carriers, fast charge transfer, and low recombination rate.....

...This is verified by indirect band gap transition, high electron migration rate, weak exciton binding energy, large photocurrent response, and small impedance.....

...The films display a small exciton binding energy, uniformly distributed quantum wells and improved carrier transport.....

...We find that the RP-CsPbBr3 PNCs possess both higher exciton binding energy and longer exciton lifetimes.....

...Moreover, the charge-transfer excitation in D-A COFs produced space-separated electrons and holes, and the exciton binding energy was substantially reduced due to increased dielectric screening in D-A COFs.....

...Also, the SiC2 exhibits superior optical absorption for the near-infrared and visible parts of sunlight and possesses a large exciton binding energy.....

...01) and exciton binding energy (0.....

...PbS colloidal quantum dots (QDs) are promising infrared detecting materials because of their widely tunable bandgap spanning the visible to the mid-infrared region, low exciton binding energy, and high electron and hole mobility.....

...We have thoroughly characterized their optical properties showing their high optical quality: one can easily resolve the absorption band edge of semiconducting vdW materials and even the excitonic features present in some vdW materials with high exciton binding energy.....

...CsPbBr3 quantum dots (QDs) are good candidates for CO2 reduction because of their excellent photoelectric properties, including high molar extinction coefficient, low exciton binding energy, and defect tolerance.....

...Importantly, the temperature-dependent fluorescence spectroscopy test of the nanowires reveals that the high exciton binding energy, twice as large as the thermal disturbance at room temperature, is the dominant reason for maintaining stable lasing under high energy density injection conditions.....

...Although the Zn dopant could reduce the optical band gap and exciton binding energy and enhance the optical absorption and defect tolerance for CsPbBr3, the maximum reduction of the toxic Pb component was just about 12.....

...2 eV), high exciton binding energy, semiconducting status, eco-friendly nature, and greater reactivity over its bulk counterparts.....

...The optical absorption characteristic, which is one of the key parameters of two-dimensional black phosphorus when functioning as an optoelectronic semiconductor device, can be affected by the exciton binding energy.....

...the 3-D geometries of designed molecules, photovoltaic properties, reorganization energies, dipole moment, transition density matrix (TDMs), open-circuit voltage (Voc) and Exciton Binding Energy (Eb).....

...Parameters related to the performance of DSSCs such as absorption spectra, intramolecular charge transfer indices, frontier molecular orbitals, light harvesting efficiency, excited-state lifetime, exciton binding energy, electrostatic potential, charge transfer and electron injection ability were studied using results obtained from electronic structure calculations.....

...Three-dimensional (3D) organic-inorganic hybrid perovskites have demonstrated excellent capability in solar fuel production, while the two-dimensional (2D) counterparts are generally considered inferior candidates due to the high exciton binding energy and weak light absorption.....

...Although solution-processed organometal halide perovskites (OHPs) have attracted much attention for solar cell applications due to their superior photoelectric properties, such as strong band-edge absorption, small exciton binding energy, balanced electron-hole transport, superb charge carrier mobility, etc.....

...Transition metal dichalcogenides (TMDs) are attractive for next-generation photonics due to their large exciton binding energy and exciton transition dipole moment.....

...First-principles calculations were performed and temperature-dependent PL was studied to investigate the emission mechanisms of the Cs3InBr6 QDs; the 0D nature of Cs3InBr6 enhances the localization of excitons, resulting in a large exciton binding energy.....

...This can be explained by a combination of the vanishing piezoelectric polarization, an enhanced exciton binding energy, and, beyond that, the anisotropic in-plane strain that leads to higher effective hole masses.....

...Perovskite solar cells have surprising intrinsic properties like excellent charge transport, dielectric constants, and less exciton binding energy with high device performance.....

...The material perovskite poses outstanding electronic properties, such as high carrier diffusion length, high electron mobility, high absorption coefficient, ambipolar charge transport behavior, low exciton binding energy, high photoluminescence quantum efficiency, optimum and tunable bandgap, high carrier lifetime, and many more.....

...However, most of them demand cryogenic temperatures limited by the small exciton binding energy of traditional semiconductors or exhibit weak nonlinearity resulting from Frenkel excitons.....

...In this work, our first-principles GW plus Bethe-Salpeter equation calculations using pseudopotentials show that cuprous halides (CuCl and CuBr) are such extreme cases for which a better one-electron band is not accompanied with a better exciton binding energy.....

...The PeQDs with Ag-TOP ligands (Ag@QD) perform higher photoluminescence quantum yield (PLQY, ~93%), higher exciton binding energy (57.....

...8 nm and a triplet exciton binding energy of 0.....

...The exciton binding energy is 44 meV for CsPbBr3 nanocrystals measured by the temperature-dependent steady-state photoluminescence spectroscopy.....

...An excitonic absorption with high exciton binding energy is perceived for ultrasonic treated toluene-dispersed solution of RbSn2Br5.....

...&nbsp; The other key parameters such as, electronic structures, frontier molecular orbitals, exciton binding energy, and charge transfer phenomenon has also been studied theoretically.....

...The qualitative information on the photovoltaic performance of the sensitizers is obtained at B3LYP/6-31+G(d) level of theory with LANL2DZ basis set for Sn atom through the calculation of parameters such as free energy change of electron injection (ΔGinject\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\Delta G^{\text{inject}}$$\end{document}) and regeneration (ΔGreg\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\Delta G^{\text{reg}}$$\end{document}), oxidation potentials, exciton binding energy, open-circuit voltage, light harvesting efficiency and quantum reactivity descriptors.....

...The radiative recombination lifetime was found to be approximately 600 ps and to increase weakly with well width, consistent with a change in the exciton binding energy.....

..., charge carrier mobility, redox potential, and exciton binding energy) can be easily tuned via structural design.....

...However, the weak exciton binding energy of the methylammonium lead iodide perovskite introduces large exciton dissociation and low radiative recombination on its application as emission layer in near-infrared LEDs.....

...The superior Voc value for the MPU5-based polymer may be related to the lower energy loss caused by the larger dipole moment and dielectric constant of MPU5, which result in a smaller exciton binding energy in the active layer.....

...47 eV with a high exciton binding energy of 0.....

...Here, we demonstrate the evolution of the fundamental excitonic properties, such as reduced mass, wave function extension, and exciton binding energy, in the 2D perovskite (PEA)2(MA)n-1PbnI3n+1, for n = 1, 2, 3.....

...Additionally, the exciton binding energy is exceptionally high thanks to a weak screening of Coulomb interaction in 2D layers.....

...Monolayer WS2 has a direct gap at the K/K’ symmetry points in the Brillouin zone, and a large exciton binding energy, ~320 meV35.....

...Moreover, Ga2OSe monolayer has appropriate band alignment, distinguished optical absorption coefficient (105 cm-1), low exciton binding energy (0.....

...In this review, the unique crystal and electronic structure of 0D perovskites and their diverse properties are comprehensively analyzed, including large bandgaps, high exciton binding energy, and largely Stokes-shifted broadband emissions from self-trapped excitons.....

...We find that the exciton binding energy is modulated both by the relative effect of internal vs external dielectric and by the thickness of the semiconductor material.....

...Together with a low exciton binding energy of ∼29 meV and a direct band gap near 2.....

...The fielddependent spectral response is quantitatively fit with an eXciton-modified Franz-Keldysh (XFK) effect model, which includes the electric-field dependent exciton binding energy due to the quadratic Stark effect.....

...06(1) eV, an exciton binding energy of 25 meV, a substantial charge-carrier mobility (1.....

...The electron and hole wave functions will have less overlap, the amplitude of the optical gain increases, and heavy hole and light hole interband relaxation time, and their excitons binding energy decreases with increasing pressure.....

...The intensity of laser effect on the exciton binding energy, oscillator strength, optical transition energies, and third-order harmonic generation are investigated by changing the right well sizes and barrier sizes.....

...Herein, to reveal the underlying charge generation mechanisms, we have investigated the exciton binding energy ( E b ) in Y6 by a joint theoretical and experimental study.....

...Zinc oxide (ZnO) nanostructures exhibiting high exciton binding energy and efficient radiative recombination, even at the room temperature, are of increasing interest due to their prospective exploitation in optoelectronic and laser applications.....

...In particular, the inherent quantum-well structure endows them with a large exciton binding energy due to the strong dielectric- and quantum-confinement effects; the corresponding energy transfer among different n -value species thus results in high photoluminescence quantum yields (PLQYs), particularly at low excitation intensities.....

...We found that the Cl ions enhance the photoluminescence emission by reducing the density of trap states, and also decrease the exciton binding energy from (22 ± 3) meV to (11 ± 2) meV.....

...6 eV), and a higher exciton binding energy 130 meV.....

...[32] Herein, we aim to address this issue by proposing a cryogenic-temperature thermodynamically suppressed (CTTS) synthetic strategy that fully suppresses the ultrafast nucleation and growth rates, resulting in the formation of ultrasmall CsPbBr3 QDs with a large exciton binding energy as high as 301.....

...In principle, Auger recombination rate is proportional to materials’ exciton binding energy ( E b ).....

...Two-dimensional (2D) perovskites have a large exciton binding energy due to the structure of the quantum confinement, which produces a faster radiative recombination, and so are promising potential materials for light-emitting diodes.....

...In addition, the exciton binding energy, refractive index and high-frequency dielectric constant are calculated.....

...The slow component is due to the exciton geminate recombination because of the large exciton binding energy.....

...The spectroscopic measurements provided first experimental evidence of a large free exciton binding energy De≈0.....

...Furthermore, the study investigates the influence of heterocyclic unit in HOMO-LUMO gap, NLO activity, exciton binding energy, light harvesting efficiency, electron injection properties in VCFOs& VCTOs.....

...We show that the screening reduces considerably the exciton binding energy at high temperature, acting on the displacement of the equilibrium exciton-plasma densities for the studied system.....

...44 eV, suggesting that the observed emission is excitonic in nature with an exciton binding energy of ~160-260 meV.....

...The XPS spectrum show Bi-O band in Bi2O3-Bi2O3–x and the O 1s peak of Ce/Bi2O3-Bi2O3–x move toward the direction of low binding energy.....

...The molecular docking results indicated that 9 exhibited the best binding affinity to the Pf LDH enzyme in terms of low binding energy (− 8.....

...The results of XPS analysis show that the peaks of Zr3d3/2 and Zr3d5/2 are shifted to the direction of low binding energy after RTA at high temperature, and it is found that Ti3+ and Ti4+ exist in the TZO films after rapid thermal annealing at 800 °C, which helps to improve the charge trapping ability of the composite dielectric.....

...Instead, bcc binary MoNb and NbW CCAs, which have low binding energy of interstitial clusters, can also yield good resistance to the generation of radiation-induced defect clusters.....

...Results Our in-silico evaluations showed that phytoconstituents of Momordica charantia have a low binding energy range, -5.....

...The enhanced gas-sensing performance of YbFeO3 based sensor is mainly contributed to the lanthanide with low binding energy of the Ln–O bond.....

...Results Corilagin preferentially binds to a pocket that contains residues Cys 336 to Phe 374 of spike-RBD with a relatively low binding energy of -9.....

...However, their low binding energy with sulfur and poor absorbability of polysulfides leads to the “shuttle effect,” reducing the stability of MOFs.....

...Various peculiar properties of such projectiles for example low binding energy per nucleon leading to low breakup threshold, larger rms radii, higher transfer probability, captivate the attention of scientists working in related field.....

...The highlight of our findings is that the benzyl substituent in Cpd2 elicited negative effects on HO-1, vis a vis, instability, displacement of crucial residues, and low binding energy when compared to Cpd1.....

...Our results showed that PGG preferentially binds to a pocket that contains residues Glu 340 to Lys 356 of spike-RBD with a relatively low binding energy of -8 kcal/mol.....

...The adatom ionization effect can extend to distances greater than 50 nm away, which we attribute to the low concentration and low binding energy of the residual donors in the undoped InSb crystal.....

...Molecular docking supports the neurological activity of the compound with a low binding energy value of −7.....

...The presence of sp3–C groups with low binding energy corresponds to tunable charged defects and the oxygen vacancies confirmed by the O 1s spectra that plays a decisive role in the resistive switching mechanism, as revealed by X-ray photoemission spectroscopy (XPS).....

...The results suggested that the lubricating phases, such as graphite and MoS2, can transform into some independent lamellar structures due to their low binding energy.....

...The study of the structure–activity relationship based on the molecular docking analysis showed a low binding energy, a correct mode of interaction in the active pocket of the target enzyme, and an ability to interact with the key residues of glycosidic cleavage (GLU-230 and ASP-206), explaining the inhibitory effects of α-amylase established by several derivatives.....

...The individual secondary metabolites of the extract exhibited low binding energy when docked into the prostaglandin receptors EP3 and EP4.....

...Compared to Sakuranetin, the Stachydrine have low binding energy and good hydrogen bond interactions.....

...These nuclei, as a rule, are 10 or more neutrons away from stable nuclei, have a short lifetime (less than 1 ms) and low binding energy.....

...Four epitopes (RVTGGVFLV, GLLGFAAPF, LLDDEAGPL and YMDDVVLGA) had low binding energy and two epitopes (RVTGGVFLV and GLLGFAAPF) had a high binding affinity.....

...Molecular docking (Protein-ligands) of identified phytoconstituents with DPP-4 (target enzyme) shown incredibly low binding energy (Kcal/mol) as required for ideal interactions.....

...Residues with low binding energy to asparagine (Asn) and high binding energy to glutamine (Gln) were chosen for mutagenesis.....

...Among the germanium-based composites, germanium phosphide (GeP) is a promising anode material for lithium-ion batteries (LiBs) because of its good electronic conductivity, low binding energy and high theoretical energy density.....

...1/2 and SUR2A/B and on the sulfonylureas site showing low binding energy <6 Kcal/mol for the KIR6.....

...The search of low binding energy ceftolozane analogs against VIM‐5 and IMP‐7 MBLs has resulted in the ZINC000029060075 and ZINC000009163636 analogs.....

...The results share that low binding energy and mechanical stability ensure that graphene/InP3 heterostructures can be prepared in the experiment.....

...Molecular docking demonstrated that 3 coordinated in an allosteric site of PHGDH with low binding energy.....

...Molecular docking for (7-10) showed their good anti-angiogenic potential having low binding energy and significant inhibition constant values with VEGFA (vascular endothelial growth factor), EGF (human epidermal growth factor), COX1 (cyclooxygenase-1) and HIF (hypoxia inducible factor).....

...The low binding energy predicts that the compound may be modified as a drug for treating Cancer.....

...Pachymic acid is based on a triterpene structure and was identified as the main component of Poria cocos; its triterpene active component has low binding energy with Mpro.....

...Docking studies revealed high affinity and low binding energy at the inhibition site with good stability.....

...The binding ability of andrographolide with CYTP450 showed high affinity with low binding energy.....

...The low binding energy indicates that the generated molecules could be explored as potential drug candidates for Covid-19.....

...In an outstanding manner, COVID-19 Spike protein exhibited high docking score with human STRA6 with low binding energy.....

...The molecular docking studies supported that small molecule like 6 only required very low binding energy unlike its glycoside (5), to dock fully at the overcrowded catalytic sites of AChE.....

...Top seven compounds Afzelin, Phloroglucinol, Myricetin-3-O- rutinosid Tricin 7-neohesperidoside, Silybin, Kaempferol and Silychristin among 50 molecules of natural Origin (Algerian Medicinal plants) were selected which had better and significantly low binding energy as compared to the reference molecule with binding affinities of -9.....

...org/ with accession number (7DMU , 5sy1)ResultsOur results showed that COVID-19 Spike protein exhibited a high binding affinity for human STRA6 and a low binding energy with it.....

...All epitopes included in the vaccine are highly immunogenic as indicated by favorable binding affinity, low binding energy, and acceptable root-mean-square deviation (RMSD).....

...Among the compounds screened, 4 ligands form Zinc drug-like library (ZINC000008848565, ZINC000009513563, ZINC000036759789 and ZINC000046053855) showed good ADMET properties, low binding energy (-8.....

...The maximum adsorption amount of 3-OHP adsorption on PVC microplastics was 408 μg/g; (3) the adsorption thermodynamics results showed that the adsorption efficiency of 3-OHP adsorption on PVC microplastics decreased with increasing temperature, indicating that the adsorption of 3-OHP on PVC microplastics was a spontaneous and exothermic adsorption process; (4) the salinity experiment results showed that salinity had little effect on the adsorption efficiency of 3-OHP on PVC microplastics; (5) DFT calculations showed that PVC had a relatively low binding energy to 3-OHP.....

..., long diffusion length, high charge mobility, low binding energy, high absorption coefficient, and low density of trap states.....

...Interestingly, FH could effectively bind with SARS-COV-2 main protease via hydrogen bond formation with low binding energy (-6.....

...Results: Among the drugs included in the study, fentanyl had a low binding energy (-8.....

...Consequently, the PZA has a low binding energy score with the mutants compared with the wild type PZase.....

...In an outstanding manner, COVID-19 Spike protein exhibited high docking score with human STRA6 with low binding energy.....

...However, this capability comes with the drawback that the outer electron of an H− ion has a low binding energy and can easily be stripped away prior to injection.....

...84 × 10−5 s−1), which interprets its quite low binding energy (-54.....

...Docking analysis revealed that tetracycline and caffeic acid phenethyl ester had the low binding energy (-7.....

...The results show that the methane is physisorbed on the γ‒GY owing to the low binding energy and relatively long adsorption distance.....

...These molecules displayed low binding energy during MMPBSA calculations, substantiating their strong association with Nsp15.....

...901 with low binding energy (AT)=1.....

...To solve it, we purpose a doping scheme based on two foreign elements: one is with tremendously large ionic radius and weak electronegativity, and the other one has an ionic radius slightly larger than Co, an electronegativity a little weaker than Co, and a high binding energy with O.....

...The acridone alkaloid 5-hydroxynoracronycine also gave a predicted high binding energy of -7.....

...The results identified new hits for SARS-CoV-2 MPro inhibition showing good docking score, pharmacokinetics and toxicity profile, drug-likeness, high binding energy in addition to a promising synthetic accessibility.....

...Three flavonoids isorhamnetin (1), kaempferol (2) and apigenin (3) showed good binding affinity, stable protein-ligand complexes throughout the simulation time, high binding energy and similar binding poses in comparison with known SARS-CoV-2 Mpro inhibitor baicalein.....

...56 eV shift of the C1s in CeO2-CoOx/N-rGO to high binding energy revealed that CeO2-CoOx and N-rGO were combined with each other through covalent bonds.....

...Due to the high binding energy of the metal core, BH collapse by fallback is eventually unavoidable, but partial mass ejection may be possible.....

...The Temkin equilibrium binding constant (AT) was high for all studied soils except the soils of Bestan Sur and Grdigo locations, the high value of AT indicates high binding energy.....

...High binding energy values dictate the stability of the formed complexes.....

...Molecular docking of most active 1,2,3-triazoles 6a–f showed high binding energy of 6a (−8.....

...Meanwhile, because of spatial confinement effects and high binding energy, N-doped reduced GO nanosheets are desirable supports to construct numerous Mn-N-C bonds, thus generating artificial nanopores to significantly increase nanochannels for ultrafast mass transport.....

...The high binding energy of tetrahydrocannabinol ligand to prostate acid phosphatase may be a prediction that the ligand can have an inhibitory effect on the function of enzymes in the prostate.....

...The strong antibacterial activity was also indicated by the calculated high binding energy (−7.....

...Using density functional theory (DFT) calculations, we show that, unlike insulating polymer binders, surface groups of MXene bond to PANI with a significantly high binding energy (up to −2.....

...By preparing high-quality single-layer FeSe/STO films, we observe strong superconductivity-induced Bogoliubov back-bending bands that extend to rather high binding energy ~ 100 meV by high-resolution angle-resolved photoemission measurements.....

...The simulations reveal desorption of K-ions from the GO sheet due to the extremely high binding energy of iron ions on GO surface, which destabilizes the oxide groups as well as the potassium dopant.....

...Finally, molecular docking showed that 17β-trenbolone docked into ligand-binding domain of zebrafish androgen receptor with high binding energy (-3.....

...The density functional theory (DFT) simulations reveal that the high binding energy between H2O and Li+/Br is responsible for the excellent drying and freezing tolerances of salt-percolated hydrogel.....

...The heat of desorption increases with reduction in environmental relative humidity (aw) as water molecules occupy high binding energy sites at low environmental relative humidity.....

...11alpha-Hydroxyprogesterone and Aspidospermidin-17-ol were found to have high binding energy with FabI respectively (-10.....

...The calculations revealed the NRe3 state on the Re3Co1 alloy with an abnormally high binding energy (BE) of -7.....

...Typically, a MnO2 -ZnO heterojunction provides high binding energy for strong absorption of Li-ions and intimately bonded interfaces for fast transfer of electrons.....

...This result indicated that decorating graphene with nanoparticles displaying a high binding energy for the target gas is an efficient way to improve the gas selectivity and response levels of graphene-based chemical sensors.....

...Perfluorooctanoic acid (PFOA) is a carcinogen with a high binding energy between fluorine and carbon and is symmetrically linked, making it difficult to treat.....

...The negative and high binding energy of docking simulation of the most potent compounds in the catalytic site of neprilysin was also in good agreement with the inhibitory activity of test compounds.....

...The complex 1 exhibited high binding energy of −11.....

...Results show while O3, SO3 have high binding energy (>0.....

...Moreover, DFT studies further indicate that amorphization-induced re-distribution of d orbital makes more electrons occupy high energy level, thereby resulting in a high binding energy with polysulfides for favorable adsorption.....

...Molecular mechanics-generalized Born surface area (MM/GBSA) calculations and molecular dynamics (MD) simulations are then carried out on the selected complexes with high binding energy.....

..., surface diffusion), not considered in global models of the exosphere, controls their surface residence time via transitions between sites of low and high binding energy.....

...Molecular docking calculation suggested a potential molecular target for the probe in the ANT, and the high binding energy (-8.....

...We find that the PbI2 compounds, decomposed from CH3NH3PbI3 after air exposure, could not affect the DOGS distribution but only give the VBM shift in the high binding energy region, which is dramatically different from the impacts of an impurity found for other organic or inorganic counterparts.....

...Ultimately docking studies and molecular dynamic simulation on those target protein by dexamethasone and its derivatives showed a high binding energy.....

...Doped boron atoms are bridged to glue more electroactive nitrogen sites on the carbon surface, and the high binding energy of the consequent B–C bonds further consolidates the porous carbon scaffold for durable ion/electron transfer.....

...Density functional theory (DFT) calculations also showed that PFSAs could be captured in the β-CD cavity through strong interactions with a high binding energy.....

...We compare the abundance of three representative COMs that have very high binding energy computed by the rotational desorption mechanism with observations by ALMA, and demonstrate that the rotational desorption mechanism can explain the existence of such COMs.....

...An unexpectedly high binding energy of −0.....

...Among these MOFs, MIL-101(Fe), with a high pore volume, high BET surface area, large number of open metal sites and high binding energy (Ebind), exhibited excellent TCH adsorption performance (qm= 420.....

...Even the molecular docking studies at PPARγ receptor protein (PDB ID2PRG), electron releasing groups containing compounds 2d and 2g exhibit significant binding affinity having high binding energy of -9.....

...Further MD analysis revealed that the ligands reported against PfCRT also had a high binding energy against PfDHPS and PfDHFR.....

...The XPS measurements confirmed that water molecules can be chemically adsorbed on hematite surface, and the peak position of Fe3+ in the Fe 2p3/2 splitting peak is shifted to a high binding energy after hydration, which was confirmed by the computational results of partial density of state (PDOS) that the adsorption of water molecules can improve the energy of Fe 3d state in the surface approaching to that in the bulk.....

...Thermal desorption spectroscopy showed an increase in the concentration of trapped hydrogen in high binding energy traps (vacancies & voids) induced by straining in DSA regime.....

...The results of our analysis with some other suggested drugs indicated that chloroquine and hydroxychloroquine had high binding energy (low inhibitory effect) with all three proteins—Mpro, PLpro, and RdRp.....

...18% as the threshold values obtained a total of 15 active ingredients and corresponding 384 potential targets; searched for diseases with “neurological” as keywords, 34769 related targets were mapped to potential drug targets, and 61 common targets were obtained; 74 nodes and 173 edges were read in the “component-target” network diagram; enriched in GO and KEGG A total of 11 signal pathways with significant differences were obtained in the analysis; molecular docking showed that the compounds in Strychni Semen have high binding energy to key proteins of the nervous system.....

...The results are shown that rutin has the best inhibition potentials among the studied molecules with high binding energy − 8.....

...The high binding energy score of IVASB3‒CDK1 (−3.....

...This manifests itself in the lowest-energy transition in the absorption spectrum arising from excitons with a high binding energy of 300 meV and a Bohr radius smaller than 6 nm.....

...The inhibitory potencies of the designed compounds were evaluated through molecular docking simulation studies against the targets, breast cancer-topo isomerase-IIα and estrogen receptor-α; and the top scoring poses with higher binding energy were selected to assess the mode of binding and stability of each complex through molecular dynamics simulations.....

...The C-terminated interface has higher binding energy, which is mainly due to the stronger covalent bond formed by the larger charge transfer between C and Al.....

...All compounds have higher binding energy than the standard drug, 5-Fu (-6.....

...Molecular docking also demonstrated that Sapindoside A interacted with penicillin-binding protein 2, and showed higher binding energy than Sapindoside B, further indicating that the greater contribution in the synergistic action of SAB on membrane proteins.....

...We found that higher ejection speeds are obtained with multinode trapped modes that have higher binding energy.....

...Furthermore, the results reveal that the cation/boroxine systems with higher electron transport rates, exhibit the higher binding energy as well as charge transfers between the cation and boroxine layer.....

...The drugs with higher binding energy and oriented in the vicinity of active binding sites were selected for finding thermal stability using molecular dynamics (MD) simulation.....

...Furthermore, Colocasia affinis Schott compounds exhibited higher binding energy and more stable interactions than the reference compound (gefitinib).....

...Based on the theoretical calculations, higher binding energy indicates a larger amount of charge on the surfaces of the planes of NPs.....

...XPS analysis indicates the shifting of the core levels Zr 3d and O 1s towards higher binding energy and spin—orbit splitting of different states.....

...Molecular docking showed that compared with the control inhibitor acetazolamide, the compounds ( IId )–( IIg ) docked at the carbonic anhydrase II active site and showed higher binding energy and stronger binding ability.....

...The Li atom decorated C48H16 sheet has a higher binding energy value of -2.....

...The binding free energy analysis reveals that five compounds exhibit higher binding energy in the range of -218.....

...This higher binding energy significantly reduces AlCl4 agglomeration, suggesting a higher storage capacity of C11N (184 mAh g−1) than graphene (155 mAh g−1) and lower emission of chlorine.....

...Gas-phase calculations showed a moderately higher binding energy for thioguanine-Au3, compare to the other ones.....

...The higher binding energy of hydroxyl groups with ammonia is utilized for ammonia adsorption, and the groups are tuned at low temperatures by processing graphene oxide.....

...From the docking analysis a novel protocore 2-(3a,7a-dihydro-1Hindol-3-yl)-3-(1H-indol-3-yl)-1,2,3,3a,4,6a-hexahydropyrazolo[3,4-d] [1,2,3]triazol-6-amine showed significantly higher binding energy (-12.....

...Theoretically, the density function theory (DFT) calculation reveals that the as-prepared WS2 has a higher binding energy towards LiPSs as well as a lower energy barrier for Li+ diffusion on the surface than Co9S8.....

...The phenylpropanoids have higher inhibitory action with higher binding energy toward SARS-CoV-2 Mpro protease as compared to spike protein RBD.....

...04 kcal/mol) has a higher binding energy than compound C2 (-4.....

...Our results showed that the cyclic RGD peptide had a more stable configuration in binding to integrins αvβ3, which depended on the higher binding energy and higher static electrical energy, especially in the interaction between AspRGD-MIDAS.....

...MM-PBSA and Umbrella sampling calculations suggest that Viprinin and ViprininD1 have higher binding energy than ViprininD2.....

...Since 1c displayed higher binding energy than α-asarone and 5b, it is a good candidate for further research, which should include structural modifications to increase its specificity and potency as well as in vivo studies on its effectiveness at a therapeutic dose.....

...Upon the increasing irradiation level, a slight blueshift in the G-band wavenumber is observed along with a slight shift toward higher binding energy, owing to a possible n-type doping characteristic.....

...H2O doping, which lead to the higher binding energy and more electron transfer of the metal Pd and Ti3C2, thereby improving the Pd loading on the Ti3C2.....

...Derivative D-1 had higher binding energy than other 3,4-dihydropyrimidone derivatives because it has the smallest docking score.....

...Simulation results indicate that the molecules of sodium polyphosphate and sodium borate show a much higher binding energy on the iron oxide surface than that of sodium carbonate.....

...There are partially ionic and covalent bonds between the interacting atoms, higher binding energy 8.....

...In silico molecular docking showed the binding of 2-Tridecen-1-ol with CDC 25 B with a higher binding energy as compared to CDC 25A.....

...T he coherent growth of CrAlNbN sublayers along with TiN template layers, and the relatively higher binding energy of Ti–N bonds than Cr–N retards the thermal decomposition procedure of CrAlNbN/TiN multilayers, where the initiation temperatures of w-AlN precipitation and N-loss are elevated by 100 and 200 °C, respectively.....

...In particular, niclosamide and mizoribine show higher binding energy of −8.....

...Molecular docking studies also supported the finding that 1i is a potent larvicide with higher binding energy than the control (− 10.....

...The shift in the >N C O bond to a higher binding energy, as compared to the pure PVP, indicated the presence of intermolecular hydrogen bonding between the PVP and GO.....

...Further, a comparative docking study against hACE2 shows higher binding energy of wild-type RBD (-751.....

...Molecular docking and molecular dynamics studies showed that arjunetin binds to the binds to key targets of SARS-CoV-2 namely, 3CLpro, PLpro, and RdRp) with a higher binding energy values (3CLpro, −8.....

...The molecular docking of monooxygenases with isoprene displayed a higher binding energy (-4.....

...We found that the combination of mutations K417N and E484K produced higher binding energy to ACE2 than the wild type, suggesting higher efficiency to enter host cells.....

...The molecular docking showed that the compounds in Coix seed had higher binding energy with the key proteins that caused pneumonia.....

...In addition, the quality of interaction, with regard to the number and distance of interactions which leads to higher binding energy for thanatin and LptD of Escherichia coli was much better than Pseudomonas aeruginosa.....

...The results of molecular docking showed that compounds 18-methoxy cytochalasin J, (22E,24R)-stigmasta-5,7,22-trien-3-β-ol, beauvericin, dankasterone B, and pyrrocidine A had higher binding energy than others.....

...In addition, a C1s shoulder peak appeared at 1 eV higher binding energy compared to the C1s peak of pristine graphene.....

...Furthermore, the PIM-1 is shown to effectively trap lithium polysulfide species to mitigate against the detrimental polysulfide shuttle effect, as electrophilic 1,4-dicyanooxanthrene functional groups possess higher binding energy to polysulfides.....

...The results of molecular docking reveal that embelin showed good interaction against 2JER protein with a higher binding energy value of − 7.....

...DFT results predict Ti-decorated MoS2 to be a promising catechol sensing material due to higher binding energy of catechol on that.....

...Chlorogenic acid (CHA) was found to have lowest binding energy (ΔG -9.....

...The results indicated that cyanidin-3-arabinoside exhibited the lowest binding energy and located onto the pocket through a sufficient number of hydrogen bonds with the main protease virus.....

...The molecular docking revealed that the epitopes QTSNGGAAY and LFSSHMLDL have the lowest binding energy to MHC molecules.....

...Based on the findings of our study, we report that α-hederin, which was found to possess the lowest binding energy (–8.....

...Potential phytomedicine were tried by subjecting them to binding at the active site of P300 one after the other, and the one with the lowest binding energy was identified as a novel HAT inhibitor, which was subsequently validated in vivo for its role in NAFLD.....

...The molecular docking/MD simulations are computational tools for enabling the analysis of the type of amino acids that may be involved via HDX identified under the lowest binding energy condition.....

...Among the tailored molecules, D-3 showed lowest binding energy of 0.....

...The docking analysis done in silico showed benzofuran to possess the lowest binding energy and highest hydrogen bond interactions.....

...The lowest binding energy was exhibited by ligands 2 and 6 against all the four Mpros.....

...Among these four new graphane conformers, βγ-G has the lowest binding energy, which is only 0.....

...Thus, it was determined that the most favorable binding is conformation 5, with its lowest binding energy, which is energetically favorable.....

...The molecular docking revealed that the flavonol 3-O-D-glucoside had the lowest binding energy with a value of −8.....

...Furthermore, 4-methyl-2-(2,4,4-trimethylpentan-2-yl) phenol had the lowest binding energy inferring the best affinity for α-glucosidase active site.....

...Compared to Sakuranetin, the Stachydrine have lowest binding energy and good hydrogen bond interactions.....

...Among the tailored molecules, D-3 showed the lowest binding energy of 0.....

...Both the binding constant and the lowest binding energy data indicated that the affinities of diCQAs to XOD were stronger than that of monoCQAs.....

...Drimenin-α-synuclein complex showed the lowest binding energy of −9.....

...The findings show that Crocin exhibits the lowest binding energy of -8.....

...Docking study was performed using 198 sesquiterpene lactones that passed screening, and compounds with the lowest binding energy and favourable binding interactions were selected.....

...We analyzed felodipine binding and agonist activity in detail, as it showed the lowest binding energy among CCBs tested.....

...Best scores represented the most possible conformations of drug-protein interactions with the lowest binding energy.....

...Upon stringent screening, we delineated our choice into two specific compounds (I6 and I9; analogues of IK862, a type of y-lactam hydroxamates), possessing the lowest binding energy (-9.....

...The lowest binding energy and the optimal conformations of the analytes/CSP complexes were supplied, and the mechanisms of chiral recognition were determined.....

...150 ns MD was performed starting from the structure with the lowest binding energy at the two sites in molecular docking, respectively, it was found that the system fluctuated greatly when small molecule bound to site 2 at 0.....

...Among the highly stress-responsive MtGST members, MtGSTU17 showed strong affinity towards its conventional substrates reduced glutathione (GSH) and 1‐chloro‐2,4‐dinitrobenzene (CDNB) with the lowest binding energy of—5.....

...Confirmation of the lowest binding energy was used to predict receptor binding site with NPs in order to understand the mechanistic approach.....

...Among these Amentoflavone and Guggulsterone were the top two leads showing the lowest binding energy and satisfying our studied parameters.....

...Compounds 2f and 3a showed the highest affinity and lowest binding energy with EGFR.....

...Furthermore, molecular docking data with aromadendrin, caffeoylarbutin and eriodictyol indicated that caffeoylarbutin had the lowest binding energy against both enzymes.....

...The best-docked complex was considered, ranked top having the lowest binding energy and strong intermolecular binding and stability.....

...PHDC exhibited the lowest binding energy of - 8.....

...Among all the phytocompounds, molecular docking studies revealed lowest binding energy of artemisinin with 6VXX and 6VYB, with Etotal −10.....

...[Y(OH)2(H2O)7]+ was studied as the initial adsorption structure with the lowest binding energy of −1629.....

...The toxicity test indicated that β-amyrin is the most potential candidate since it exhibited the lowest binding energy and the high safety level.....

...The MM-PBSA calculations further affirmed the DehH2-L-2CP complex's highest stability with the lowest binding energy of -45.....

...In addition, quercetin has the lowest binding energy among these four ligands, and the complex with tyrosinase is the most stable.....

...The docking result show that IE-Benzanilide-Cl (11) and IE-Benzanilide-OH (10) have the lowest binding energy (−8.....

...The Docking analysis indicated that the ingredient-target interaction network was reliable; most ligand-receptor had a strong binding affinity (lowest binding energy: −6.....

...The molecular docking/MD simulations are computational tools for enabling the analysis of the type of amino acids that may be involved via HDX identified under the lowest binding energy condition.....

...Background: Since the emergence of coronavirus disease 2019 to date, there is no available approved drug or definitive treatment for coronavirus disease 2019 viral infection, and the identification of novel hits against therapeutic targets has become a global emergency Echinacea purpurea is a traditional herb utilized to treat cough, fever, sore throat, respiratory tract infection, and so on as an immune stimulant In this study, in silico molecular docking approach was used to screen phytocompounds from E purpurea against severe acute respiratory syndrome coronavirus 2 main protease 3C-like protease (3CLpro) and severe acute respiratory syndrome coronavirus main peptidase (96% sequence similarity) to blunt the viral gene expression and viral replication Methods: Initially, we screened phytocompounds for their druggability and ADMET property Furthermore, x-ray crystallographic structures of main proteases 3CLpro and main peptidase having Protein Data Bank ID 6LU7 and 2GTB were used as protein targets for the identification of potential drug candidates We performed docking using AutoDock Vina by PyRx 0 8 software BIOVIA Discovery Studio Visualizer v2019 was used to analyze ligand-protein complex The probable protein targets of the selected compound were predicted by BindingDB (P = 0 7) STRING and Kyoto Encyclopedia of Genes and Genomes pathways are utilized to identify the molecular pathways modulated by the predicted targets (FDR = 0 05), and the network interaction between compounds and protein pathways was constructed by Cytoscape 3 6 1 Results: Among all the compounds, chlorogenic acid showed druggable characteristics and scored the lowest binding energy with main protease and main peptidase via interacting with active site 1 domain amino acid residues Interestingly, chlorogenic acid interacted with Phe140 main protease 3CLpro, which is potentially involved in the dimerization Enrichment analysis identified chlorogenic acid to modulate insulin resistance, necroptosis, interleukin-17, tumor necrosis factor signaling pathway, legionellosis, T helper 17 cell differentiation, advanced glycation end products and receptor for advanced glycation end products, mitogen-activated protein kinase, Ras, estrogen, vascular endothelial growth factor, B-cell receptor, nuclear factor kappa B, Rap1, hypoxia inducible factor-1, phosphatidylinositide 3-kinase-Akt, insulin, mechanistic target of rapamycin, p53, retinoic acid inducible gene I like receptor, and ErbB signaling pathways Conclusion: Chlorogenic acid may act as a potent main protease 3CLpro inhibitor and may also inhibit the severe acute respiratory syndrome coronavirus 2 dimerization, viral gene expression, and replication within the lung epithelium Chlorogenic acid may go a long way in finding one of the multipronged solutions to tackle coronavirus disease 2019 viral infection in the future.....

...Results Based on the lowest binding energy, confirmation, and H-bond interaction, cinnamic acid (−5.....

...Catechin has the lowest binding energy with CDK6 and β-catenin.....

...Molecular docking results revealing that phlorizin binds strongly with α-glucosidase, DPP (IV) and Insulin receptor (IR) enzymes with achieving the lowest binding energy value.....

...It is noteworthy that Bi3+/TiO2 didn’t show the lowest binding energy.....

...albicans (PDB: 1ZAP), and exhibited lower binding energy with different types of binding mode.....

...Additionally, XPS Pt4f core-level spectra shown a shift to lower binding energy at the alloy formation due to the addition of nickel and palladium evidencing a solid solution.....

...XPS confirmed B 1s peak shifting towards lower binding energy compared to pure B 1s, which indicated the charge transfer from W to B.....

...Compared with the PbI2 interface, the FAI interface has lower binding energy, which means that the FAI interface is more conducive to the formation.....

...After the initial lithiation process, a Li 1s peak containing a lithium-silicide component appears, and the Si 2p peaks shift to a lower binding energy due to the lithiation of the Si electrode.....

...The obtained lower binding energy and intermolecular energy values of MAPC ligand docked with HLA-DRB1 protein compared to the other selected proteins confirms that the title molecule can be useful for treatment of sarcoidosis disease.....

...68 × 10−6 s−1), which could be attributed to its lower binding energy (-47.....

...Computational chemistry was used to illuminate the enantioselectivity mechanism, and the lower binding energy between the active site of SDH and S-(+)-penflufen contributed to the higher toxicity.....

...The molecular docking study showed that BP1 has a lower binding energy and strong affinity toward active pockets of ACE and DPP-IV, which explains its higher ACE [IC50 = 59.....

...A clear shift in valence band (VB) edge position towards lower binding energy in N+-ion implanted films is observed due to the occupation of N 2p states above O 2p states in the VB.....

...First, our docking model predicted that intracellularly active tenofovir diphosphate binds into the SARS-CoV-2 RNA polymerase in the same site as the antiviral remdesivir triphosphate, but presents lower binding energy, likely reducing the overall inhibition of viral replication and making the antiviral efficacy more susceptible to the drug intracellular concentration.....

...The B-substituted maquette showed a comparable or lower binding energy than the unsubstituted, pure C model, depending on the level of theory employed.....

...The lower binding energy values of modeled materials offers better charge separation and high photo-current density (Jsc) as compared to R.....

...XPS measurements in CO2 + H2 feed showed an effect of K addition on the adsorbate-related O 1s peak, which appeared at lower binding energy (532 eV) and was assigned to carbonates.....

...Molecular docking verified that the active components had lower binding energy with key targets, indicating that it had better binding activity.....

...Molecular docking results showed the presence of 10 NSAIDs based on lower binding energy (kcal/mol) toward the 3CLpro inhibition site compared to the co-crystal native ligand Inhibitor N3 (-6.....

...Additionally, this analysis showed that the G469V and G469E mutants have lower binding energy for dabrafenib than the wild type.....

...Herein, we conducted virtual evolution with this sequence by using saturation mutagenesis in silico and mutants with lower binding energy were selected.....

...The compounds with lower binding energy than the control drugs were selected and subjected to pharmacokinetics screening using AdmetSAR server.....

...Additionally, Molecular docking between IT and CXCR4 was estimated to bind with a higher affinity and a lower binding energy of −15.....

...Using PCA3 surface segments with relatively higher RMSF values, longer ASOs can be also obtained and most longer ASOs possess lower binding energy, ranging between -486.....

...Results When analyzing the molecular docking data it was noticed that ciprofloxacin and levofloxacin possess lower binding energy with S protein as compared to the references.....

...It was also found that the Hsp 90 protein of malaria parasite bound with lactucin with lower binding energy i.....

...Out of 16 analogues having lower binding energy only 12 were selected on the basis of “Lipinski Rule of Five” as orally bioavailable lead compounds.....

...Furthermore, the top docked compounds with lower binding energy were identified.....

...A computational study revealed that RE had a lower binding energy than REME and both compounds tend to bind catalytic domain rather than editing domains of IleRS.....

...Extra precision docking identified four top-scored molecules such as +/−-fenoterol, FR236913 and FR230513 with lower binding energy from both categories.....

...Moreover, artemether exhibited lower binding energy as compared to artemisinin and artesunate, which is in good agreement with the experimental results.....

...The results of protocol run showed, phytoconstituents of Morinda citrifolia and Leucas aspera were found lower binding energy range of − 55.....

...16 kcal/mol) have lower binding energy than thalidomide (−5.....

...The Si and Ge core level spectra show interesting properties at different surfaces; additionally, we discover distinct new features at the lower binding energy side of the Ge 3d peak.....

...Furthermore, acidic pH enhanced the binding of salicylic acid to PPO with lower binding energy, additional hydrogen bond and electrostatic interactions.....

...Feruloyl adenylate showed higher number of contacts and lowers binding energy with Ok4CL7 and 15 compared to cinnamoyl adenylate.....

...A biolayer interfero-metry (BLI) binding assay and molecular docking study revealed that 6p binds to human ACE2 protein with higher binding affinity and lower binding energy than the parental honokiol.....

...In the present study, docking results showed that bisphosphonic acids had lower binding energy and higher inhibition compared with tetraphosphonic acids due to the type of their topology and the ability of their hydrogen to interact with the catalytic triad (the main active site of the enzyme).....

...Recently, Mo-based metal catalysts are widely applied in the electrocatalytic nitrogen reduction reaction (NRR) due to the lower binding energy between the Mo atom and N atom.....

...Molecular docking results denoted that 3-carbethoxy-4-phenyl-but-3-en-2-one had lower binding energy than methylene quinuclidinone (MQ).....

...We observe that, in contrast to Ti3C2Tx, the Ti 3p core-level of Ti3CNTx exhibits a counterintuitive shift to a lower binding energy of up to ∼250 meV upon increasing the electron density, which is a spectroscopic signature of negative electronic compressibility (NEC).....

...Beside transformation to bronzes a reduction of WPA was observed by X-ray Photoelectron Spectroscopy (shift to lower binding energy) and Raman methods, whereas the Raman spectra of irradiated samples were similar to heteropoly blue.....

...The molecular docking simulation of Amphibine analogues showed lower binding energy than the native ligand.....

...Furthermore, binding free energy of both BCD-8 and remdesivir was calculated, where BCD-8 showed a lower binding energy and standard deviations in comparison with that of remdesivir.....

...Lesser steric bulk and greater electronic properties combined with lower binding energy with cyclooxygenase-2 further reinforced the significant anti-inflammatory potential of erectascalarane A.....

...The results revealed that the ligands have considerably shown lower binding energy and good hydrogen bonding and hydrophobic interactions against various microorganisms.....

...The enhanced hump towards lower binding energy of Nb 3d XPS spectra indicates the increase in sub-oxides after irradiation.....

...In this study, the virtual screening followed by an in-depth docking study of the Compounds Library found that natural compound Cyclocurcumin and Silybin B have strong interaction with RdRp and much better than the remdesivir with free binding energy and inhibition constant value as ꞌ-6.....

...The results of this study resulted in free binding energy between Hassk Rhodomyrtus tomentosa (Aiton) and ORF3a compounds, namely: α-tocopherol-quinone (-5.....

...Docking studies revealed that the conjugated FA bound into the active site of FRα with a docking score (free binding energy < −15 kcal/mol), with a similar binding pose to that of unconjugated FA.....

...These proposed compounds were docked with V600E-BRAF receptor and the result shows that, N1, N2, N3, and N4 with free binding energy (FBE) of − 11.....

...The presence of hot spots (small subsets of amino acid residues that contribute significantly to free binding energy) makes PPIs amenable to small molecule perturbations, playing essential roles in the stability of protein binding.....

...The obtained results in terms of free binding energy were consistent with the experimental values of inhibition, confirming 1 as a lead compound of this series.....

...Results The results of this study indicated that five drugs with ACE2, four drugs with RDRP , and seven drugs with CD147 achieved the most favorable free binding energy (ΔG < -10).....

...0 kcal/mol while non-flavonoid stilben-4-ol binds with free binding energy of − 7.....

...To investigate the adsorption phenomenon and the binding process of GEM on the Sudlow sites of HSA, the dynamics of GEM molecule, radial distribution function, radius of gyration, solvent-accessible surface area, hydrogen bonding, vdw energy, and free binding energy results are analyzed.....

...The compound, isosilybin, had an average free binding energy of -63.....

...The free binding energy of most active inhibitors against AChE, BChE, and GST enzymes were detected as -10.....

...We estimated the free binding energy of a methyl‐ and a phenyl group to an aromatic cavity, via CH‐π, and combined aromatic CH‐π and π‐π interactions to be −1.....

...Using the methods of molecular dynamics simulation, superimposed structural comparison, free binding energy estimation and antibody escaping, we investigated the relationship between ACE2 receptor and the RBD double mutant L452R/T478K (delta), L452R/E484Q (kappa) and E484K/N501Y (beta, gamma).....

...The results of present investigation revealed that all 22 cerebrosides selected for this work interacted with catalytic active site of AChE measured in terms of Gibbs free binding energy.....

...Molecular docking displays that CT complex is fully bound to the protein and determines the free binding energy value of -290.....

...However, the highest free binding energy of −87.....

...According to free binding energy, it was found that chitosan has better potency in nanocomposite against SARS Cov-2.....

...We found from the docking analysis that the antiviral drugs: Paritaprevir and Elbasvir, currently both approved for hepatitis C treatment which showed some of the lowest free binding energy values were considered as repositioning drugs to combat SARS‐CoV‐2.....

...These outcomes were further evaluated with free binding energy calculations, and it was concluded that anthraflavic acid could be a potential inhibitor for alpha amylase.....

...Molecular docking of TLR7-rs179008 Q variant and TLR8-rs3764880 V variant with SPC18 generated better free binding energy.....

...Free binding energy predictions by MM-PBSA method showed the high binding affinity of the identified compounds toward their respective targets.....

...Molecular docking was performed to delve into the interactions, free binding energy, and molecular binding mode of the compounds against the EGFR target.....

...Subsequently, molecular dynamics simulations of the docked complexes and free binding energy calculations were carried out to evaluate the dynamic binding process and build a final ranking based on the binding affinities.....

...As a result of both final binding positions and free binding energy calculations, Quercetin may be evaluated an alternative candidate and a more potent β-lactamases inhibitor for new antimicrobial combinations to CTX-M-15.....

...In this series, the antiviral atazanavir showed the potential to inhibit the main protease of SARS-CoV-2, based on the free binding energy, inhibition constant, binding interactions and its favorable pharmacological properties.....

...Scutellarin with JNK or Caspase-3 had minimal and negative free binding energy in molecular docking analysis, indicating that they might be the acting targets of scutellarin.....

...For tyrosinase, quercetin 3-galactoside showed better docking and free binding energy which was found to bind very strongly to the enzymatic cavity of tyrosinase (via hydrogen bonds to Glu322, His85, His263, Gly281 and π-π stacks to His263 and His259).....

...Molecular docking was used to simulate the adsorption mechanism of GNP C300 towards SMX and ACM with a free binding energy of −7.....

...Docking simulation assay revealed that above T-cell epitopes have minimum free binding energy and showed strong hydrogen bond interaction which strengthened its potential as being a T-cell epitope for the epitope-based novel vaccine against SARS-CoV-2.....

...Interestingly, three hits showed free binding energy (ΔGbinding) lower than tert-butyl N-[1-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-2-oxopyridin-3-yl]carbamate (α-ketoamide 13 b) (ΔGbinding) -76.....

...After virtual screening was performed to obtain the docking score and appropriate binding pose, the physic-based method using Molecular Mechanics combined with Generalized Born Surface Area (MM-GBSA) was further employed to estimate relative free binding energy of protease/drugs interaction (in kcal/mol).....

...The interactions between the S-2403 substrate and the ocriplasmin variants were studied by molecular docking simulations, and binding capability was evaluated by the calculation of free binding energy.....

...The free binding energy calculations were computed according to the MM-PBSA method.....

...Finally, based on the free binding energy analysis, the candidate natural product Gypenoside LXXV may bind to 3CL pro with high binding affinity.....

...Additionally, molecular dynamic simulation and free binding energy were accomplished to compute the interaction energies and stability of the top-ranked compounds at the active site.....

...43 μM, respectively) and could not provide the proper interaction with Arg609, and Cys592 as the key interacting residues along with lower free binding energy.....

...DHFR, VEGFR2, HER-2/neu, hCA-IX, CDK6 and LOX also was performed, in order to gain some insights into their putative mode of binding interaction and to estimate the free binding energy of this bioactive molecule.....

...Finally, GE-001, GE-002, and GE-003 were docked into HCV NS5B polymerase active siteand this was followed by molecular dynamic simulation to certify the obtained docking result and to obtain the MM-GBSA free binding energyy of the isolated compounds.....

..., DHFR, VEGFR2, HER-2/neu, hCA-IX, CDK6 and LOX5, were also performed, in order to gain some insights into their putative mode of binding interaction and to estimate the free binding energy of this bioactive molecule.....

...Free binding energy calculations showed that the binding energies were comparable and are energetically favourable.....

...METHODS Glide module of the Schrodinger suite was used to perform docking studies, qikprop module was used for in-silico ADMET screening, and the Prime-MM-GBSA module was used for free binding energy calculations.....

...Theoretical study proved strong binding affinity toward different proteins (2c6o, 3EYL, 1m17, and 3wze) with different free binding energy for 2c equaled (-18.....

...In addition, the results of molecular docking revealed that the 5 sterols were located in different pocket of COX-1 and −2 and fucosterol with tetracyclic skeletons and olefin methine achieved the highest binding energy (−7.....

...Among them, the trimeric water cluster has the highest binding energy difference (DEb) in the solution phase and greatly shift the equilibrium in the favor of the enol form.....

...The docking results showed that, compound 20 revealed the highest binding energy (-8.....

...Limonin and gedunin found mainly in the citrus fruits and neem showed the highest binding energy at the active site of furin and TMPRSS2, respectively.....

...The predominant, highest binding energy noncovalent binding modes in both Zr-Fum and Al-Fum feature μ-OHδ+···δ-OSO hydrogen bonding interactions.....

...The results of molecular dynamics simulation (MDS) showed that TNB has the highest binding energy in the solid state, which may rationalize the stronger emission intensity of TNB.....

...The highest binding energy (5.....

...Furthermore, the DFT results suggest that all the functional groups of the SMA resin possibly bind with Pb2+ and, of these, the –CO group shows the highest binding energy towards Pb2+.....

...Results Docked glycosylated tetracycline has given the highest binding energy in the active sites of both pumps, with −9.....

...Analysis of docked conformation revealed that Baloxavir marboxil (BMX) corresponds to the highest binding energy.....

...The ligand with highest binding energy with Hup—that is, epigallocatechin-(−)gallate (EGCG)—was rationally selected for further computational and experimental testing.....

...The docking results indicated that the rhein binding with the CASP3 showed the highest binding energy.....

...baumannii PBP1 and/or PBP3 with highest binding energy for guanosine between −7.....

...The highest binding energy of 50.....

...The terrestrial planets have iron based cores because iron has the highest binding energy per nucleon that can be made in the steady state lives of massive stars no matter how massive.....

...The energetic parameters show that the A*T* base pair has the highest binding energy.....

...Cyanovirin-N displayed the highest binding energy scores (−16.....

...Furthermore molecular docking was performed to evaluate the interaction between HLA allele and peptide, the peptide QYGGGNSAL and peptide LPYFELRWL were considered to be the most promiscuous T cell epitopes with the highest binding energy value of −2.....

...The highest binding energy of Comp1 to VP40 protein can be primarily endorsed to the upsurge in van der Waals energy by Δ E vdW − 37.....

...1 kcal/mol) showed highest binding energy.....

...The high selectivity of (FcL) ligand towards copper was stablished based on the number of formed complexes, the highest binding energy, and the strong charge transfer towards copper cation.....

...Based upon the MDS and MM-PBSA study, gedunin showed the highest binding energy throughout the MDS process.....

...Six promising drug candidates (ligands) were identified of which Triptorelin had the highest binding energy (-12.....

...Molecular docking of quercetin with M pro revealed consistent binding of quercetin at a site other than active site in multiple runs, with the highest binding energy of − 8.....

...The molecular docking results showed that the active fragment of PBI-4DNJ-1 has the highest binding energy (9.....

...Additionally, MM/GBSA binding free energy calculation supports the inhibitory potential for the docked ligands, which exclusively revealed the highest binding energy for selected M.....

...The outcome of their molecular simulation and ADMET properties reveal four potential inhibitors of the enzyme (Baicalein-7- O -diglucoside, Chrysin-7- O -glucuronide, Oroxindin and Scutellarein) with preference of ligand Chrysin-7- O -glucuronide that has the second highest binding energy (− 8.....

...Results Out of sixty-six tested compounds, Chlorogenic acid, Quercitrin, and Myricetin were most effective in showing the highest binding energy against selected protein targets of SARS-CoV-2.....

...0 and Cluspro, highest binding energy observed between VC2 and TLR8.....

...Among them, the trimeric water cluster has the highest binding energy difference (ΔEb) in the solution phase and greatly shifts the equilibrium in the favor of the enol form.....

...Molecular docking revealed the highest binding energy for Neocryptotanshinone Ii (the key compound of DXTMG) and TNF.....

...The highest binding energy between PR, IN and RT with CRC and THC ligands are –8.....

...Based on the highest binding energy we have screened ten dyes with positive interaction with laccase.....

...Results: β-cryptoxanthin exhibited the highest binding energy: –7.....

...Quercetin 3-O-rutinoside showed the highest binding energy to α-Gls (-10.....

...However, nine dietary scaffolds, such as silibinin, flavopiridol, oleandrin, ursolic acid, α-boswellic acid, β-boswellic acid, triterpenoid, guggulsterone, and oleanolic acid potentially bound to the cavity of PI3K-α, PKC-η, H-Ras, and Ras with the highest binding energy.....

...Interesting results are obtained for ivermectin, an antiparasitic agent with broad spectrum activity, which gave the highest binding energy value (− 8.....

...Among all doped Mn@C20 (M = Be, Mg and Ca, n = 2, 4 and 6) nanoclusters, Be6@C20 shows highest binding energy of −241.....

...Based on DFT/M06-2X and B97-D3 result, L4 represented the highest binding energy in the series, assignable to appropriate goodness of fit for C60 due to the larger macrocycle ring.....

...Evidence from molecular dynamics model shows that Methyl stearate (line 5) and (3Z,13Z)-2-methyloctadeca-3,13-dien-1-ol (line 11) were found to have the highest binding energy of − 197.....

...Also, it is evident from the docking studies that dabrafenib and MAPK1 exhibited the best binding energy of − 9.....

...The best binding energy among the 6VYB-IFITM wild protein complexes belong to 6VYB-IFITM1 (-46.....

...0 used to determine the best binding energy through the rerank score which shows the total energy bonds calculation.....

...It was obtained three best compounds that have the best binding energy and interaction i.....

...Molecular docking studies indicate greater interactions of [Cu(II)-(thial-L-gln)2] and [Zn(II)-(thial-L-gln)2] with the EGFR evidenced by best binding energy and hydrogen-bonded residues during interactions.....

...The docking studies revealed that myristinin A showed the best binding energy (-350.....

...Antioxidant studies it was observed that SOD2 showed the best binding energy followed by SOD3.....

...The ligand with the best binding energy was then modified to produce 10 derivatives, which were redocked against GAPDH using previous protocols.....

...Antioxidant studies it was observed that SOD2 showed the best binding energy followed by SOD3.....

...The binding mode of the lead compound with AURKA reveals that the amino acid residues viz, Lys162, Ala213, and His280 are more important for binding, and having the best binding energy (-11.....

...Here, we synthesized new HO-1 inducers by modifying dimethyl fumarate (DMF) and used docking studies to select VP13/126 as a promising compound with the best binding energy to Kelch-like ECH-associated protein 1 (keap1), which is the the regulator of Nrf2 nuclear translocation.....

...Results: After the screening of 9 plant-based products against the 3 main protein targets (spike protein, hemagglutinin, nucleocapsid) of corona virus we found that glucoraphanin showed the best binding energy against spike protein (-51.....

...From docking studies over FGB1 and Fophy, the ligand 9 has the best binding energy of -6.....

...The other two compounds 9-hydroxycanthin-6-one and bruceolline-B had the best binding energy of -6.....

...Further, the best binding energy of doxorubicin interacting with virus spike protein (PDB: 6VYB) was observed to be -6.....

...The compound 4f with the best binding energy among the compounds (-9.....

...The emergence of the COVID-19 pandemic declared the huge need of humanity for new and effective antiviral drugs The reported antimicrobial activities of Artemisia sublessingiana encouraged us to investigate the ethanol extract of its aerial parts which led to the isolation of six flavonoids and a sesquiterpenoid The structures of the isolated compounds were elucidated by EI-MS, 1D, and 2D NMR spectroscopic methods to be (1) eupatilin, (2) 3′,4′-dimethoxyluteolin, (3) 5,7,3′-trihydroxy-6,4′,5′-trimethoxyflavone, (4) hispidulin, (5) apigenin, (6) velutin, and (7) sesquiterpene lactone 8α,14-dihydroxy-11,13-dihydromelampolide The isolated compounds were in silico examined against the COVID-19 main protease (Mpro) enzyme Compounds 1–6 exhibited promising binding modes showing free energies ranging from −6 39 to −6 81 (kcal/mol) The best binding energy was for compound 2 The obtained results give hope of finding a treatment for the COVID-19 pandemic [ABSTRACT FROM AUTHOR] Copyright of Journal of Chemistry is the property of Hindawi Limited and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission However, users may print, download, or email articles for individual use This abstract may be abridged No warranty is given about the accuracy of the copy Users should refer to the original published version of the material for the full abstract (Copyright applies to all s ).....

...The best binding energy was with Mn–Methisazone versus spike protein, and the largest cumulative increases in binding energies were found with PlPr.....

...Results of the molecular docking simulation indicated that the ursolic acid compound possesses the best binding energy (-8.....

...The molecular docking results showed that 4 potential combinations were with the best binding energy and molecular interactions.....

...Docking of epitope 72YIIVGVEPG80–DRB1 0401 allele and epitope 33LQGRGPLKL41–B*5101 allele complexes showed the best binding energy of − 7.....

...The molecular docking performed on the four targeted proteins (PARP, VEGFR-1, TGF-β1, and BRAFV600E) indicated that both 4-NBTSc and 3-MBTSc potentially bind to TGF-β1 with the best binding energy of −42.....

...Compound 8c recorded the best binding energy score (−5.....

...The least binding energy was seen in bis-demethoxycurcumin with: ΔG = −10.....

...The ligands that showed the least binding energy were Biorobin with  − 8.....

...The least binding energy of plumbagin with CDK6 was found to be − 6.....

...Interestingly, and as anticipated from DFT results, molecular docking calculations showed that carnosic acid had the least binding energy (−6.....

...From In-silico molecular docking results showed compound 3b was bound with GlcN-6-P and P38 MAPk with least binding energy of -7.....

...The molecular docking calculations showed that Zn(QC)Cl2(H2O) has the least binding energy -7.....

...Molecular docking showed a least binding energy of -9.....

...Furthermore, synthesized compounds were assessed for molecular docking studies on the target enzymes Human peroxiredoxin 5 and enoyl-ACP reductase and they were emerged has an active antioxidant and anti-TB agents with least binding energy -5.....

...The docking simulation studies predicted that Indeno(1,2,3-cd)pyrene has the least binding energy (-10.....

...The molecular docking (Food and Drug Regulatory Authority library) was performed, and four compounds exhibiting least binding energy were identified.....

...RESULTS Virtual screening technique has made known the top-ranked five novel compounds (ZINC00607900, ZINC03635748, ZINC03875543, ZINC04097464, and ZINC12503102) along with the least binding energy (-8.....

...In-silico molecular modeling study of conoidecyclic A with the allosteric sites of the targeted enzymes exhibited least binding energy of -14.....

...GOLD demonstrated varlitinib to be the best inhibitor with highest fitness score of 109 while AutoDock Vina revealed imatinib as the potent ligand with least binding energy of -10.....

...Confirmation of the least binding energy was used to predict binding site of receptor with NPs to know mechanistic approach.....

...Among these drugs, in terms of least binding energy, Indinavir, Sorivudine, Cidofovir, and Darunavir showed minimum docking scores with all the key proteins.....

...The flavonoid naringin showed the least binding energy of −9.....

...Out of these four proteins, Mpro exhibited the strongest binding affinity with the least binding energy (-8.....

...To study the interaction between the synthesized compounds and receptor, the compounds 4a, 4b, 4c, and 4d were studied for molecular docking on the enzyme enoyl-acyl carrier protein reductase (enoyl-ACP reductase) and the compounds 4a and 4b have emerged as active antitubercular agents with least binding energy –9.....

...Molecular docking showed probable site of binding with least binding energy of −5.....

...The data derived from the established model was employed in suggesting some promising inhibitors of HCV NS3/4A protease and the designed ligand were found to be excellently fixed when anchored with the target and it has the least binding energy of − 197.....

...The compounds which exhibited positive ADME properties with good interaction with possessing least binding energy were further validated for their anti-lung cancer inhibition property against A549 cell lines by cytotoxicity studies.....

...Among the four epitopes, the epitope FVLAAVYRI has the least binding energy and forms electrostatic, hydrogen and hydrophobic interactions with HLA-A (−932.....

...In the results, among the 12-member family of pyrazolo-pyridines (5a-l), 5a, 5b, 5g, and 5j were showed excellent in silico binding affinity (1-10 nM), least binding energy (-12.....

...Our results indicate that the minimum binding energy predicted from the docking studies was not reliable in designing more active candidates.....

...Taken together, the results of physicochemical properties, LD50, minimum binding energy, interacting residues and H-bond interacting active binding site residues, could help to predict the potential candidate against 5HTA receptor for the treatment of depression.....

...Molecular docking analysis on the examined molecule are done to understand the biological functions of the headline molecule and the minimum binding energy, hydrogen bond interactions, are analyzed.....

...Caesalpiniaphenol A not only possess a double ring aromatic moiety but also has lowest minimum binding energy, which is at par with the control GRL0617, the only known inhibitor of SARS-CoV2 PLpro.....

...Synthesized compounds acquiring highest potency showcased superior interactions with the active site residue of the target protein and exhibited minimum binding energy.....

...Molecular docking findings suggested that the Fe complex released the minimum binding energy.....

...It was found that phytochemicals; Longifollen and Quercetin showed the minimum binding energy with nsP2.....

...The complex E40-Mpro was found to have minimum binding energy of −10.....

...Results indicated that alpha-solanine had the best fit into the AChE1 binding pocket with a minimum binding energy of −8.....

...The results show that the minimum binding energy occured when Cu, Ag, Au, Pt and Ir were set at perpendicular distances in the region from 3.....

...Based on minimum binding energy, four epitopes viz.....

...A structure-based virtual screening of these compounds was conducted for their binding to BtEcR and the top two compounds (ZINC08952607 and ZINC04264850) were selected based on minimum binding energy.....

...The mechanism of action of salicin is probably through ER, PR and HER2 receptors because it can efficiently bind these receptors with minimum binding energy.....

...In silico molecular docking the specified compound 3b bound with GlcN-6-P and P38 MAPk with a minimum binding energy of –7.....

...platycarpus, which resulted in a minimum binding energy of -8.....

...Additionally, drug likeness, environmental toxicity properties were analysed and molecular docking was accomplished so as to recognize the hydrogen bond lengths and minimum binding energy was determined.....

...The theoretical designed results showed that the template which interacts with acrylic acid (AA) has the minimum binding energy, and the complex with the molar ratio of 1 : 4 has the most stable structure.....

...Greater electronic properties along with molecular docking experiments corroborated the attenuation property of turbinafuranone B against protein tyrosine phosphatase-1B, by exhibiting minimum binding energy of −11.....

...The molecular docking against the target proteins revealed Stigmast-5-EN-3-OL, (MAO-A) and 9-Hexadecenoic acid (P-gp) with minimum binding energy scores of −170.....

...Among the three, Phyltetralin was the best ligand contrary to KLK-6 having minimum binding energy and it was following Lipinski’s five rules along with 0 violations.....

...In a docking study, the cation form of PG (cation-PG) was found to bind to the enzyme α-glucosidase by interacting with two prominent amino acids, ASP568 and PHE601, at the binding site on the target enzyme, creating six linkages and showing a better binding energy score (−14.....

...Compared to fluconazole, the test compounds showed better binding energy values (−4.....

...RESULTS Among the eighteen compounds, Squalene present in both the plants showed a better binding energy of -7.....

...In the in silico docking studies these three compounds showed better binding energy (> 100 kcal/mol) and higher number of interactions than nicotinamide (binding energy -88.....

...Therefore, the virtual screening procedure helps us to shortlist the total compounds into 19 based on their better binding energy.....

...Conclusions The overall results allowed us to suggest that chlorhexidine is the most suitable active compound in reducing the SARS-CoV-2 salivary load due to its better binding energy.....

...MM-PBSA calculations showed that moromycin A has a better binding energy (− 30.....

...Out of these, 86 phytochemicals that exhibited better binding energy of value ≤-7.....

...The bioactive compounds such as palmatine, berberine and palmatoside had better binding energy as observed in docking studies compared to that of the commercial active compounds.....

...Possible complexes of 14-3-3ε isoforms and LvRab11 were elucidated by in silico analysis, in which LvRab11 showed a better binding energy score with 14-3-3EL than with 14-3-3ES.....

...Further, we also validated the affinity of the selected ligands via molecular dynamics simulation as well as MMPBSA calculations, where they attained better binding energy values than sunitinib.....

...The molecular modeling studies revealed the identification of twenty-one macrocyclic hits (2-22) with better binding energy than remdesivir (1), marketed SARS CoV-2 inhibitor.....

...The results of these simulations revealed that both RM-532-105 (1) and FCO-586-119 (5) can compete for the cofactor-binding site displaying better binding energy than NADP+.....

...Therefore, this study aims to find potentials antibacterial compounds from tea polyphenols that can inhibit PBP2a in MRSA with better binding energy than the currently available drugs using the molecular docking approach.....

...These selected lead molecules shown the better binding energy compare to irigenin drug in MMPBSA.....

...81 Kcal/mol, respectively, as determined using FireDock, which were better binding energy values than observed for other peptide molecules.....

...The ability of the method to reproduce existing molecules from the validation dataset and design molecules with better binding energy demonstrates the potential of the proposed approach.....

...In a docking study, PG showed better binding energy scores (−12.....

...Results: In the present study other than Rifampicin, Bergenin reported with better binding energy and similar pharmacophoric interaction pattern as compared to all the 04 indigenous inhibitors.....

...Out of 19 FA analogs, analogs with a tetrazole ring (FOL03) and benzothiophene ring (FOL08) showed the most negative binding energy and were able to interact with ASP81 and SER174 through hydrogen bonds and hydrophobic interactions with amino acids of the active site.....

...This compound with the most negative binding energy level (ΔGbind=-7.....

...The large magnitude of negative binding energy indicates the exothermicity and experimental feasibility in the process of formation of these vdW heterostructures.....

...Compound 9 displayed promising antioxidant and antibacterial activity, as well as it was found to have the highest negative binding energy of -9.....

...Molecular docking and MD simulation approaches were used to reveal the effectiveness of epicatechin in this regard, a high negative binding energy of -9.....

...Besides, the inhibitory mechanisms of the inhibitor molecules were explained by the molecular modeling studies, considering the binding number of the inhibitors with the active site amino acid residues of TYR, the number and length of H bonds, negative binding energy values, and their distance to CuB metal ion.....

...Gravastar with the electron mass and bubble structure type is studied under the gravitational mass defect as a result of the presence of negative binding energy assumption.....

...Our model of carmustine in the active site of GR gives a negative binding energy that is further refined by QM/MM study in gas phase and solvent phase to confirm the stability of the drug molecule inside the active site.....

...PubChem165506, PubChem242065, PubChem688859, PubChem101367767, PubChem3534982, and PubChem42607933 were identified as possible target site inhibitors for PknG with a desirable negative binding energy of -8.....

...In this study, in the molecular docking phase, loganin was considered a more potent inhibitor of this protein by establishing a hydrogen bond with the ATP-binding site of GSK-3β protein and the most negative binding energy to secologanin and loganetin.....

...The negative binding energy and proximity to residues in the binding pockets of α-amylase indicated high affinity and tight binding capacity of the compound.....

...Afterward, with the molecular docking method and its ranking algorithm, the configuration of ten complexes with more negative binding energy and steady-state was calculated.....

...The two stable HBLs, HBL1, and HBL6 also show negative binding energy depicted by the interlayer distance-dependent binding energy curves.....

...The in-silico results revealed that outer membrane protein OmpF showed the highest negative binding energy, i.....

...In fact, these compounds with the most negative binding energy levels (-9 Kcal / mol and -8.....

...Hydrogenation and oxidation of Si2BN monolayer display negative binding energy therefore these structures are energetically favorable.....

...All new structures were predicted to be energetically favorable with negative binding energy in the range from −4.....

...Out of all the dyes, Eriochrome Black T prophesied the highest negative binding energy (-7.....

...The calculated binding energy and phonon dispersion show that the fluorinated graphene is stable up to 90 GPa external pressure.....

...The in silico study has shown than these hydrazones can be effectively bound to CYP121, CYP124, CYP125, CYP126A1, CYP130, and CYP51 with the calculated binding energy values ranged from –9 kcal/mol to –12 kcal/mol.....

...From the calculated binding energy (E bind), it was found that the order of the binding energies between the crystalline surfaces (1 0 0), (0 1 0) and (0 0 1) and HTPB is (1 0 0) > (0 0 1) > (0 1 0).....

...Both the calculated binding energy and inhibition performance evaluation results demonstrate that the scale inhibition performance of MA-VA-VS is better than a commercial scale inhibitor (HPMA).....

...The calculated binding energy at B3LYP/6-31G* level of theory of ATGC is energetically more stable (~15 kcal/mol) than the mismatch base pairs.....

...In comparison to N3, a peptidomimetic control inhibitor, high stability was observed as supported by the calculated binding energy of the Mpro-P3 complex (− 59.....

...Based on the first-principles calculations, the stable structures of FexM1-x (M = Y, La) binary alloy have been determined according to the formation enthalpy, and the calculated binding energy of hydrides as a function of chemical potential show that the YFe2H4.....

...Using the molecular docking method, we evaluated the binding affinity of each ligand (quercetin)–target and discovered that quercetin and MAPK1 showed the strongest calculated binding energy among the four ligand–target complexes.....

...Through structural stability analysis, the calculated binding energy and second order energy difference of (HfH2)n clusters increases from (HfH2)5 through (HfH2)30.....

...The calculated binding energy of the ADP-bound head to the tubulin with the large conformational changes is only about half that of the tubulin without the conformational changes.....

...Moreover, the calculated binding energy of decorated Li atom is bigger than its cohesive energy and results in Li atoms disperse over the surface of C4N monolayer uniformly without clustering.....

...The calculated binding energy of the ZrN12+ cluster is about 0.....

...The calculated binding energy results verify that the doped systems possess structural stabilities.....

...The calculated binding energy values of the receptors of the colon cancer (PDB code: 2hq6) and the lung cancer (PDB code: 1x2j) for Schiff base ligand (H2L) were discussed.....

...The calculated binding energy and interaction energy obtained between cluster and IL is considerably attractive.....

...The results show that the calculated binding energy difference between biotin (BTN1) and 2'-iminobiotin (BTN2) and avidin is in excellent agreement with the experimental value, thus verifying the feasibility of updating the atomic charges of ligands during the simulation.....

...The calculated binding energy B3LYP-D3/6-31G(d) level of theory of ATGC is energetically more stable (~ 20 kcal/mol) than the mismatch base pairs.....

...Their relative stability versus atomic size is examined based on the calculated binding energy, fragmentation energy, and second-order difference of energy.....

...The molecular docking model of the potent compounds 7f, 7z, 7cc and 7dd showed good binding energy and interacts well with amino acid residues around the active site of the enzyme, which confirmed the in vitro activity results.....

...The BHCs showed very good binding energy, the complexes BHB showed 5 numbers of hydrogen bonding interactions with amino acid residues of 1HNY.....

...Molecular dynamic studies indicated that the active compounds remained tied to the enzyme with good binding energy.....

...Molecular docking studies of the compounds were performed to rationalize the inhibitory properties of these compounds and results showed that these compounds have good binding energy and better binding affinity within the active pocket, thus these compounds may be considered as potent inhibitors towards selective targets.....

...Among these 5, only 2 compounds, Macrolactin A and Stachyflin, showed good binding energy of −9.....

...molecular docking, Lipinski's filter, MD simulation and MM/PBSA, and we found these aforementioned drugs to show good binding energy and favorable interaction with the BH3 domain of Beclin1.....

...The SARS-CoV-2 virus emerged as a major cause of the COVID-19 pandemic in December 2019 Many attempts have been made to block the viral infection by targeting various processes like its entry, uncoating, replication, activating T cells response, and rising antibody titer Also, many drugs are repurposed like remdesivir, dexamethasone, tocilizumab, hydroxychloroquine based on their established therapeutic efficacy against other viruses in the past Natural products (NP) consist of a promising candidate and are needed to evaluate those molecules with molecular docking for preliminary screening and in vitro studies Therefore, in the present study, a total of 12 active constituents from natural products like Ashwagandha, Tinospora cordifolia, Tea, Neem and lemon balm were docked, using the Autodock tool, onto the crystal structure of SARS CoV-2 main protease (PDB ID-5R80), to study their capability to act as main protease (Mpro) COVID-19 inhibitors All NPs derivatives displayed good binding energies (Delta G) ranging from -8 8 to -5 2 kcal/mol, but berberine, epicatechin, and rosmarinic acid were found most potent, among others Therefore, good binding energy, drug-likeness, and efficient pharmacokinetics suggest the potential of NPs derivatives as SARS-CoV-2 main protease (Mpro) inhibitors However, further research is necessary to investigate the ability of these compounds as COVID-19 inhibitors (C) 2021 ACG Publication All right reserved.....

...Molecular docking study of the metal(II) complexes with B-DNA dodecamer has revealed good binding energy.....

...The MM‐GBSA analysis also showed good binding energy of the selected hits (−83.....

...Corona viruses were first identified in 1931 and SARS-CoV-2 is the most recent COVID-19 is a pandemic that put most of the world on lockdown and the search for therapeutic drugs is still on-going Therefore, this study uses in silico screening to identify natural bioactive compounds from fruits, herbaceous plants and marine invertebrates that are able to inhibit protease activity in SARS-CoV-2(PDB: 6LU7) We have used various screening strategies such as drug likeliness, antiviral activity value prediction, molecular docking, ADME (absorption, distribution, metabolism, and excretion), molecular dynamics (MD) simulation and MM/GBSA (molecular mechanics/generalized born and surface area continuum solvation) 17 compounds were shortlisted using Lipinski’s rule 5 compounds revealed significantly good predicted antiviral activity values and out of them only 2 compounds, Macrolactin A and Stachyflin, showed good binding energy values of -9 22 and -8 00 kcal/mol within the binding pocket, catalytic residues (HIS 41 and CYS 145) of Mpro These two compounds were further analyzed for their ADME properties The ADME evaluation of these 2 compounds suggested that they could be effective as therapeutic agents for developing drugs for clinical trials MD simulations showed that protein-ligand complexes of Macrolactin A and Stachyflin were stable for 100 nano seconds The MM/GBSA calculations of Mpro – Macrolactin A complex indicated higher binding free energy (-42 58 ± 6 35 kcal/mol) with Mpro protein target receptor (6LU7) DCCM and PCA analysis on the residual movement in the.....

...In the in silico study, the molecular interaction of catechin with MurA, GBAP, and gelatinase proteins showed good binding energy compared with two positive controls, namely fosfomycin and ambuic acid.....

...The compound MVL showed good binding energy in the molecular docking studies, and the results revealed that MVL bind in the active region of the target protein of P53 and BAX.....

...Molecular docking studies revealed that the ligands bind within the active site of target protein have good binding energy values.....

...These bi-heterocyclic molecules also disclosed good binding energy values (kcal/mol) when assessed computationally.....

...Docking value exhibited good binding energy (-7.....

...Danshensu and HMLA with dopamine D2 receptor also showed good binding energy.....

...In molecular docking, quercetin, kaempferol, and lauric acid showed good binding energy to each target.....

...In silico molecular docking studies showed several noncovalent interactions like van der Waals and hydrogen-bonding with tubulin protein and with good binding energy.....

...In addition, the stability of the complexes was ranked in the following order: POPC < cholesterol < triglyceride, with their average binding energy being −97.....

...Specifically, the best interacting sites for beta glycan comprised ASN‐440, SER 373, TRP‐436, ASN‐343, and ARG 509 with average binding energy of −8.....

...79wt% with an average binding energy from 0.....

...The adsorption energy of adsorbate, the average binding energy and surface energy of Cu surface, and the doping energy of doping atom were calculated.....

...The optimal position of the PG system modified by a single Mn atom is the central hole of the carbon ring, and the optimal position of the two Mn atoms is that Mn atoms are respectively located at different carbon ring holes on the opposite side of PG, with an average binding energy of -4.....

...A positive and approximately linear relationship was found between the decrease in the HOMO/LUMO energy and the average binding energy between Li+ and the coordinated solvents.....

...Results show that the average binding energy of the nanostructures increases monotonically as the length of the nanotube grows.....

...Maximum 6 Li atoms are adsorbed on net-τ, with the average binding energy of 2.....

...The reason of this is the low average binding energy of carbon atoms with dislocations (~0.....

...At saturation, each Li binds to two H2 with an average binding energy of −0.....

...The calculated results indicate that dispersed Li atoms can strongly bond with two N atoms with a large average binding energy.....

...It was found that the electronic properties of the Fe16N2 cluster, such as electron affinity and ionization energy, do not appreciably depend on the attachment of nitrogen atoms but that the average binding energy per atom changes significantly.....

...For Pt15 and Pt13 clusters, the average binding energy of single Pt atom involved in Pt-Se bonding is -2.....

...Density functional theory (DFT) calculations indicate that due to the strong hydrogen bond between formaldehyde and water molecules, the adsorption of formaldehyde molecules shortens the bonding distance between water molecules and ZnO, thereby increasing the average binding energy of the entire system.....

...By characterizing the cluster structure, the average binding energy, fragmentation energy, second–order energy difference, vertical ionization potential, vertical electron affinity, chemical hardness, HOMO–LUMO gaps, and distribution of the Al–Mg clusters were determined.....

...The average binding energy (Eb) is mostly decided by Pt-Pt bond numbers, namely the numbers of Pt atoms, followed by Au-Pt bond numbers.....

...In addition, Ni (II) in A-(Ni-MOPh)-D has higher electron binding energy and is more prone to redox reactions.....

...The radiative lifetime obtained and the electron binding energy are in good agreement with earlier publications.....

...Transitions to these states, which fall within the electron binding energy window of 0.....

...0 meV window relative to the electron binding energy.....

...Here, an initial 'pump' pulse triggers dynamics through photoexcitation, and after a carefully controlled delay a 'probe' pulse initiates projection of the instantaneous state of the evolving system onto an informative measurable quantity, such as electron binding energy.....

...Photoelectron spectroscopy reveals that Au9Zn- is a highly stable electronic system with an electron binding energy of 4.....

...Lorentz stripping of ${H}^{\ensuremath{-}}$ ions into bare protons in magnetic dipoles is enabled by laser excitation that reduces the electron binding energy.....

...Besides, electron binding energy, binding constant, and imprinting factor were investigated.....

...NIPES experiments show that these clusters possess similar spectra overall compared to their respective isolated ECX- anions but shift to higher electron binding energy with CH3CN solvent, stabilizing the excess electrons slightly more than H2O.....

...The glass thermal expansion coefficient (CTE) of this glass system increases with the increase of Bi2O3 content, and the O1s nuclear electron binding energy shifts to the lower energy direction with the increase of Bi2O3 addition.....

...Two series of peaks are observed in the spectra, indicating that two types of structures coexist, the high electron binding energy peaks correspond to the chain style structures, and the low electron binding energy peaks correspond to the Na-N-Na-N rhombic structures or their derivatives.....

...We show that the nascent photoelectron spectrum and, hence, the inferred electron binding energy can only be accurately determined if electron energies are large enough that cross sections for quasi-elastic scattering processes, such as vibrational excitation, are negligible.....

...The threshold of the lowest electron binding energy (EBE) spectral band occurs at 1.....

...An observed correlation of the derived barrier heights on the electron binding energy of Mn- suggests the barrier may be formed at an avoided crossing between electronic states correlating to Mn- + O2 and Mn + O2- reactants, analogous to that previously proposed for Aln- + O2 systems.....

...The origin transition in the PE spectrum, whose electron binding energy corresponds to the EA a , was assigned to the feature at 3.....

...They have ionic–covalent bonding and a different electron binding energy.....

...The electrostatic energy, ligand efficiency, log P, and the total binding energy of the compounds with the receptor were also calculated.....

...The distribution of isomers measured by STM and total binding energy of each isomer obtained by density functional theory (DFT) calculations suggested that the most abundant isomer could be the most stable one with highest total binding energy.....

...Moreover, the binding free energy calculation results revealed that the top hits1-4 possess the total binding energy of −54.....

...The total binding energy is 70 kJ/mol, of which 50-60 kJ/mol stems from specific PI(3)P-interactions.....

...The estimated total binding energy is ~70 kJ/mol, of which 50–60 kJ/mol stems from specific PI(3)P-interactions.....

...The thermodynamics calculation revealed that 11c had a relatively higher total binding energy (ΔGbind) than 11d.....

...We have previously studied 2D and 3D Cu clusters on TaN, where we determined that there are two useful descriptors for 2D-vs-3D growth [48]: (1) If the metal–substrate interaction is more favourable than the metal–metal interaction, then 2D growth is preferred; and (2) if the total binding energy is more favourable than the cohesive energy of the bulk metal, then 2D growth is preferred.....

...Since the SPS energy (SPSE) is based on the concept of one-body potential, we decompose it into kinetic and potential energy, and consider the modification of total binding energy (TBE) beyond the one-body potential by the pairing correlations.....

...This energy decomposition together with dispersion corrections gives rise to a pairwise approximation to the total binding energy.....

...Here, we perform rigorous alchemical absolute binding free energy calculations and QM/MM calculations to give insight into the total binding energy of two recently crystallized inhibitors of SARS-CoV-2 Mpro, namely, N3 and α-ketoamide 13b.....

...The simulation results show that there is no significant difference in the total binding energy between doxorubicin (DOX) and HAp as well as Sr-HAp.....

...The inclusion of dispersion corrections increases the accuracy of total binding energy contributions from multiple adsorption interactions and predicts the complex's kinetic stability.....

...In particular, the two arginine substitution, R521A and R522A, significantly affected the total binding energy.....

...This energy decomposition together with dispersion corrections gives rise to a pairwise approximation to the total binding energy.....

...Further, Molecular Mechanics Poisson-Boltzmann Surface Area (MM‐PBSA) results shown the best total binding energy (Binding∆G) −87.....

...Finally, MMPBSA calculation of the Gibbs free energy of each amino acid interaction with CAT and CGA revealed that CAT had a higher total binding energy than CGA.....

...In addition, molecular dynamics simulations show that APA, AHT, ABA, AIA, AGA, and APA have large binding energy on the copper surface, indicating that the obstacle film formed onto the copper surface is comparatively dense.....

...Quasi-2D perovskite semiconductors can be created by introducing organic interlayer cations into 3D perovskites and possess large binding energy, superior stability, high luminance efficiency, and tunable bandgap, holding promising applications in blue-light emitting devices.....

...The large binding energy and short inter-layer spacing distance suggest that there exists chemical adsorption between the two layers beyond van der Waals (vdW) interaction.....

...Thanks to the large binding energy and excellent optical properties of Frenkel excitons, organic semiconductors emerge as ideal platforms for the realization of room-temperature exciton polariton(EP) Bose-Einstein condensates(BEC), which is of great importance for developing on-chip coherent light sources and optical logic elements.....

...CERs exhibit both high adsorption capacity and fast adsorption rate to lead in water due to the large binding energy to lead ions in the mesoporous structure.....

...In nuclear physics, the enormous pairing stability in fermionic quantum systems leads to a large binding energy for the α particle and consequently α clustering is very prevalent in atomic nuclei [1].....

...We also identify the split dicarbon interstitial on the gallium site as a low-energy species with a large binding energy that may act to compensate carbon acceptors.....

...Capturing interlayer excitons with large binding energy plays a pivotal role in exploring the quantum Bose gas and developing excitonic devices at high temperature.....

...The Ti atom was calculated to be successfully and chemically decorated on the surface of MoS2 monolayer with a large binding energy of -4.....

...In addition, the adsorption of PHT on the Fe(110) surface adopts parallel adsorption and a large binding energy value, which shows that PHT can effectively inhibit the corrosion of X65 steel.....

...Also, the optical absorption spectrum of C4FCl is dominated by the enhanced excitonic effects, in which a bright bound exciton with a large binding energy beyond 1 eV can be observed.....

...Pd dopant is stably anchored on the N vacancy of C3N monolayer, forming the large binding energy of −4.....

...An exciton with a large binding energy of 1.....

...Transition Metal Dichalcogenides (TMDCs) have been in the limelight for the past decade as a candidate for several optoelectronic devices, and as a versatile test bed for various fundamental light-matter interaction phenomena thanks to their exceptional linear optical properties arising from their large binding energy, strong spin-orbit coupling and valley physics in the monolayer (ML) limit.....

...A change in the pressure up to 10 GPa increases the intraband scattering time up to 38fs and 40fs for light and heavy holes, respectively, raises the height of the Lorentz function and reduces the excitonic binding energy.....

...196)me and excitonic binding energy (15–33) meV, well consistent with Wannier-Mott hydrogenic model and the nature of exciton is likely to be Mott-Wannier type.....

...The comparison between bulk hBN and monolayer hBN highlights some of their major differences such the bandgap nature, the excitonic binding energy and the phononassisted broadening of the excitonic lines.....

...Chemical compositions of layered hybrid perovskites can be varied easily, and thereby, intrinsic properties like excitonic binding energy and bandgap can be varied over a wide range.....

...The OPA spectrum shows that the solid C 60 fullerene has a large excitonic binding energy of 0.....

...A change in pressure up to 10 GPa increases the intraband scattering time up to 38fs for heavy holes and 40fs for light holes, raises the height of the Lorentz function, reduces the excitonic binding energy, and decreases the radiative recombination rate.....

...Comparison with the optical gap yields a very large excitonic binding energy of 3 eV for the associated localized Frenkel exciton.....

...Due to the low dimensionality and reduced dielectric screening, careers experience stronger Coulombic interaction than that in conventional bulk materials, which results in excitonic binding energy as large as hundreds of meV [1].....

...Transition Metal Dichalcogenides (TMD) are two-dimensional (2D) semiconductor materials with astonishing physical and especially optical properties [1] thanks to their stunning excitonic binding energy [2].....

...Excitonic binding energy increases with lattice distortion.....

...Zn(Mg)O is a wide band gap material with high excitonic binding energy at room temperature thus making it a promising material in optoelectronic industries.....

...Computational results indicate that the doping of B on graphene enhances the interaction between the metal cluster and the supporting substrate with a very strong binding energy of -6.....

...Including the hierarchically porous structure of SPC and the chemical bonding between Se and carbon, the strong binding energy between SPC and Li2Se/Na2Se is also proved by DFT method, which results in the effective mitigation of shuttle reaction and volume change for SPC/Se cathode.....

...2 have showed that indigocarpan possesses strong binding energy (ΔG) of − 7.....

...0 Å gives strong binding energy of sodium ions with EG forming thermodynamically stable sodium-graphite intercalation compound (Na-GIC).....

...Both Fe-N4 and Bi-N4 in FeBi-NC display a strong binding energy and electron donating capability to promote peroxymonosulfate activation to generate highly active intermediates for rhodamine B degradation.....

...Free energy calculations further established that all the compounds exhibit strong binding energy for NRP1.....

...Molecular docking studies were also performed on selected imidazoquinoline derivatives (3f, 4f, and 5f), which showed high docking score and strong binding energy values.....

...It is because the supersaturated solid solution produced after welding due to the rapid cooling rate as well as the strong binding energy between Ag atoms and vacancies/Mg atoms promotes the precipitation of small dispersoids.....

...Also, they interacted with EGFR tyrosine kinase main amino acids similar to erlotinib with a strong binding energy score.....

...Structural modeling in conjunction with molecular docking simulations were conducted to design a peptide sequence with the best docking scores and strong binding energy to the target enzyme.....

...Symmetric dummy cell tests showed that a 30wt%MoO2/CNT coated separator reduced the energy barrier for Li2S nucleation, and first-principles calculations verified its strong binding energy to entrap LiPSs and increase Li2S precipitation.....

...Catalysts to improve the HOR were developed by control of ruthenium nanoparticle size, alloying ruthenium with iridium, and surface modification of metal nanoparticles, resulting in enhanced catalytic activity by optimizing hydrogen binding energy and bifunctionality of the catalyst surface.....

...Density functional theory (DFT) calculations reveal lower hydrogen binding energy and higher electron affinity of Au36Ag2(SR)18 for an energetically feasible HER pathway.....

...It is found that those descriptors could predict the hydrogen binding energy quantitatively, and the hydrogen adsorption order qualitatively.....

...Cr2O3 and NG feature strong binding energies for hydroxyl and hydrogen, respectively, which can accelerate the dissociation of water, whereas Ru has weak hydrogen binding energy to stimulate hydrogen coupling.....

...The outstanding catalytic activity of Ru/NC@WOC probably arises from the synergy between Ru and NC@WOC matrix, suitable hydrogen binding energy, and highly conductive substrate.....

...16 eV/H2 hydrogen binding energy, is a promising candidate for hydrogen storage applications.....

...Among the promising candidate for HER catalyst, Re and its oxide display an optimal hydrogen binding energy to that of Pt.....

...Previous studies have identified Pt as one of the most efficient catalysts due to the fast kinetics and the moderate hydrogen binding energy, while the high-cost of Pt restrains the practical applications.....

...Pt islands with different sizes were grown on amorphous Ni nanoparticles, allowing the tuning of the Pt-Ni interface without changing the hydrogen binding energy of the Pt sites.....

...The high performance is attributed to the Cr doping, which optimizes the hydrogen binding energy of CoP and prevents its oxidation.....

...Moreover, different from the classic bifunctional mechanism in which there is no substantial interaction between the involved two components, the hybridization of MoSe2 with CoSe also further optimizes hydrogen binding energy (HBE) of MoSe2 revealed by density functional theory (DFT) calculations, demonstrating that both the bifunctional mechanism and HBE should be considered simultaneously when designing low-cost alternatives to noble metal catalysts.....

...XPS reveals unique oxygen species with O 1s binding energy of 531.....

...The NEXAFS spectrum was aligned onto the PES energy scale by subtracting the photon energy from the N 1s binding energy.....

...The findings from an X-ray photoelectron spectroscopy analysis revealed that the O 1s binding energy peak intensity associated with Ga oxide, which causes current leakage from the AlGaN surface, decreased from around 846 to 598 counts/s after selective annealing.....

...72 KCalmol−1 binding energy.....

...These effects manifest themselves as shifts in the difference in the carbon 1s binding energy (ΔBE) between the methyl and carboxyl carbons of acetic acid.....

...The nanohybrid supramolecular material with 10 wt % F in BCN NSs (10% F/BCN) exhibited the largest Raman and C 1s binding energy shifts, which were associated with greater cooperativity interactions and enhanced ET processes at the F/BCN interface.....

...The Sn 3d and O 1s binding energy are observed to shift toward low binding energy over time by the XPS measurements, and the ratio of O/Sn on the surface of SnO2 increases from 1.....

...1 binding energy (BE) with closer contact <5.....

...The spectra reveal a considerably lower C 1s binding energy of the carbon site associated with the deprotonated hydroxyl group.....

...Detailed LMM Auger spectra of Mo show marked increases in intensity and altered shape when x-ray energy exceeds the Mo 1s binding energy.....

...AB Meca's predicted binding energy (beng) with TNF-α was 97.....

...Herein, computational docking simulation was performed with 15 truncated variants to determine the predicted binding energy and responsible binding site of the aptamer-analyte complex.....

...The predicted binding energy distributions can suggest promising candidates to accelerate catalyst discovery.....

...The selected 9‐(N‐arylmethylamino) noscapinoids revealed improved predicted binding energy of −6.....

...The selected derivatives such as 9-4-tBu-Ph-Diyne (20p), 9-3,4-Di-Cl-Diyne (20k) and 9-3,4-Di-F-Diyne (22s) noscapinoids revealed improved predicted binding energy of -6.....

...However, we found the key residue of Glu A:166 in the methylophiopogonone A and genistin, even though the predicted binding energy slightly higher than nelfinavir.....

...To achieve consistency in the docking results, docking calculations were performed via two sets of docking software that predicted binding energy as ACE2-Deslanoside (AutoDock, −10.....

...The selected 1,3-diynyl-noscapinoids, 20-22 revealed improved predicted binding energy of -6.....

...The predicted binding energy of antifilarial compounds 4C (−247.....

...Finally, the in silico results showed a favorable binding energy between the compounds and the helicases of both viral models, the NSP3 of CHIKV and cellular proteins DDC and β2 adrenoreceptor.....

...The as-prepared SNCFs provide a specific capacity of ~412 mAh g−1 after 50 cycles with a current density of 50 mA g−1, which is ascribed to the enhanced transfer of electrons and ions resulted in the high electrical conductivity, good structural integrity and favorable binding energy between Sb2S3 nanoparticles and NCFs.....

...NOV-SAC interacted with these proteins stably with favorable binding energy which was calculated through MMGBSA method.....

...According to docking results of S enantiomer of 11 with ATP-binding cassette transporter showed the most favorable binding energy; however, more studies are needed to support this result.....

...Our DFT study shows that Ti-doped MoS2 is the most promising material for NB sensing among the three under study, on account of its favorable binding energy (BE) which arises due to appreciable charge transfer to O and N p orbitals of nitrobenzene from Ti d orbital.....

...Control experiments (including Hf- and Zr-based isomorphous MOFs) and theoretical calculations indicate that both triplet nickel and Hf6 clusters play significant roles in the unique binding site and favorable binding energy.....

...In the molecular docking study, piplartine showed favorable binding energy (-7.....

...Across all molecular classes, the approximate upper bound on global strain energies had the same relationship with molecular size, and bound-state ensembles from xGen yielded favorable binding energy estimates.....

...Based on the MM-GBSA approach, out of the 12 drugs, two drugs, namely posaconazole and grazoprevir, showed the most favorable binding energy, − 54.....

...It is remarkable that the sodiated MoS2 exhibits much stronger binding energy and electrocatalytic behavior compared to MoS2 sites, effectively enhancing the formation of the final Na2 S product.....

...Density functional theory (DFT) calculations reveal that stronger binding energy and greater charge transfer exist between Pd and NCB, implying that N dopant can boost the activity and stability of the hybrid catalysts through enhanced binding energy, more efficient electron transfer and rich active catalytic sites.....

...Additionally, pyridinic N is theoretically proved to be more effective to enhance Na+ adsorption than pyrrolic N due to the lower adsorption energy and stronger binding energy with Na+.....

...The systematic theoretical calculation reveals that the Fe3O4 has the stronger binding energy with LiPS (Li2S4 and Li2S6) due to the Fe-S bonds and Li-O bonds.....

...1a, the single Zn coordinates with four DMF molecules [5], while the polar acyl groups (N–C=O) have a stronger binding energy with Zn surface than Zn [6].....

...A preferred active form in racemic trans-(±)-kusunokinin was trans-(−)-kusunokinin, which had stronger binding energy on HER2 trans-(+)-kusunokinin; however, it was weaker than the designed HER inhibitors (03Q and neratinib).....

...11 nm and a stronger binding energy to foreign electrons than MNb3O8 (M=K, Li, Na).....

...We postulated to challenge the resistance of tyrosine kinase inhibitor (TKI) with another with stronger binding energy to HER2 and supported the conclusion with a successful case.....

...One of the reasons for such behaviors is stronger binding energy between N-C atoms compared to B-C.....

...668 kcal/mol binding energy value, respectively.....

...31 Kcal/mol binding energy) and curcumin II showed better binding affinity (− 7.....

...Severe Acute Respiratory Syndrome (SARS-CoV2) infected about 93 million people and killed over two million worldwide The disease transmits very quickly, therefore;due to its severity and widespread the World Health Organization has declared this menace as ‘Global Pandemic’ An urgent need was felt to manage this disease through aggressive and efficient research process all over the globe That’s why drug re-purposing of 212 chemical entities (CEs) against SARS-COV2 was found to be one of the efficient ways in finding new indications of already discovered drugs amisdst of the discovery of a new drug Results of this study revealed that out of 212 CEs, only Etodolac forms a hydrogen (H)-bond with a relatively low energy and active central fragment, demonstrating more significant interaction with SARS-CoV2 viral proteins Other CEs exhibit good pharmacokinetics properties with the least acute toxicity through ADMET analysis We also discovered other therapeutic applications of these CEs through Molinspiration Etodolac, a non-steroidal anti-inflammatory drug forms H-bonding with 5 6 kcal/mol binding energy with active residues of this receptor This drug created H-bonding with PHE326 and PRO328, with pyridine group, and was found more suitable to control SARS-CoV2.....

...The molecular docking results showed that the most stable complex was obtained with COVID-19 main protease and hypericin/isohypericin ligands with − 11 kcal/mol binding energy.....

...570 kcal/mol binding energy whereas, the binding energy of Remdesivir is -6.....

...4 kcal/mol binding energy.....

...279 kcal/mol binding energy.....

...ligands was bound with COVID-19 main protease above -8,0 kcal/mol binding energy.....

...DFT calculations revealed that Cu alloying and HISs both contributed to the significantly enhanced activity of Pt, and that the oxygen binding energy on the step sites of HISs on the PtCu3@Pt3Cu@Pt nanodendrites approached the optimal value to achieve a near peak-top ORR activity.....

...85% of surface compression, and the optimum oxygen binding energy (0.....

...DFT models were also used to shed light on the influence of boron on surface segregation, surface stability, and oxygen binding energy in NCM85 material.....

...The ORR activity of PdIr alloy is expected to increase by reducing the oxygen binding energy of Pd in the presence of Ir from the first-principle calculation, and each contribution of compressive strain and ligand effects is quantified.....

...Density functional theory calculation results revealed that PtCo@Pt NPs had a lower d-band center and a weaker oxygen binding energy compared to Pt and PtCo, which contributed to the enhancement of the ORR activity.....

...The high selectivity to CO for LFCO sensor has been attributed to the low metal–oxygen binding energy, favorable d-orbital electronic configuration of the transition metal cations and the surface composition of the perovskite.....

...The results of the study attested to the fact that the main role in the degradation of the material is played by the migration of transition metals, which depends on the dopant-oxygen binding energy.....

...However, the appearance of Al atoms near the O absorption sites results in a significant decrease of the oxygen binding energy in the alloy matrix.....

...A mechanism for PersL in NaYF 4 :Ln 3+ is proposed by means of thermoluminescence measurements and host-referred binding energy (HRBE) scheme, which suggests that some lanthanide ions (such as Tb) may also act as effective electron traps to achieve intense PersL.....

...Vacuum referred binding energy diagram and chemical shift model approach are presented to analyze the relationship between the TiO2 electronic structure and the Tm3+ f-f transition.....

...The host referred binding energy (HRBE) schemes of divalent and trivalent rare earth ions in NZPB glass were constructed using the luminescence excitation spectra of Eu3+ and Ce3+ ions.....

...Energies of the lowest f-d transition of Ce3+ ions and charge transfer process of Eu3+ ions obtained from photoluminescence excitation spectra were used to predict the energy levels of all divalent and trivalent lanthanides relative to the valence and conduction bands of CAS host lattice and to construct the host referred binding energy and vacuum referred binding energy schemes.....

...Furthermore, Bi3+ has a hole trap level in all of the hosts considered with the trap levels in the vacuum-referred binding energy diagram being nearly flat but has an electron trap level only in rare-earth tantalates.....

...The host referred binding energy (HRBE) diagram of all Ln and Ln ions relating to the valance band of SAS materials has been constructed by using the data of fluorescent properties of Ce and Eu ions.....

...Here we will show how vacuum referred binding energy diagrams can explain or can help to explain Blasse’s unsolved problems of 1997.....

...In order to understand the observed differences, vacuum referred binding energy (VRBE) schemes were constructed for NaI and LaI3.....

...Significant binding energy values obtained from docking studies revealed good interaction between synthesized compounds and bacterial protein receptor.....

...Since this fraction showed significant antibacterial activity against ETEC, we decided to test the screen binding affinity of nine compounds of steroidal alkaloid type from Holarrhena pubescens against extracellular domain (ECD) by molecular docking and identified three compounds with significant binding energy.....

...On the other hand, X-ray photoelectron spectroscopic analysis showed that a significant binding energy shift was observed for the calcium-oxygen and phosphorous-oxygen bonds when 10 mol% of zinc ion is added.....

...Molecular docking was then performed on these molecules, and fifteen compounds emerged with significant binding energy (< − 50 kcal/mol) for CD58.....

...Further, in silico studies have also supported our in vitro findings by exhibiting significant binding energy against selected target oncoproteins.....

...The following significant binding energy interaction was observed with protease (PDB: 6LU7) like piperacillin –7.....

...096 Å formed between the Rh atom and N atom, with a significant binding energy (𝐸𝑏) of -1.....

...It is found that the ground-state binding energy and second harmonic generation susceptibility are strongly affected by the potential parameters and the electric and magnetic fields.....

...The donor ground-state binding energy and the optical integrals act in an opposite manner to tailor the magnitudes and peak positions of shallow-donor-related PICS by changing radiation field through the LdCP or by changing magnetic field, hydrostatic pressure, and temperature, leading to a blueshift or redshift of shallow-donor-related PICS spectrum and to a decrease or increase of shallow-donor-related PICS magnitude manipulated by these factors.....

...We find that a competition between donor ground-state binding energy and optical integrals in tailoring the magnitudes and peak positions of PICS is achieved by external fields via the LdCP.....

...This paper utilized the methods of linear combination and unitary transformation to evaluate the vibrational frequency (VF) and ground state binding energy (GSBE) of a strong-coupling magnetopolaron in an asymmetrical Gaussian potential quantum well (AGPQW), and the effects of the temperature on these physical quantities were studied through quantum statistical theory.....

...The ground state binding energy of the D 0 complex is calculated using a variational method with an improved wave function.....

...High-precision calculations of the ground-state binding energy of berylliumlike molybdenum ($Z=42$) are performed.....

...Proton-halo breakup behavior in the limit (where is the ground-state binding energy) is studied around the Coulomb barrier in the reaction for the first time.....

...This result proved that 28-Isofucosterol-COX-2 had smaller binding energy compared to the reference ligand.....

...Si-Si dimer can hardly exist due to its much smaller binding energy.....

...Al can also be incorporated within the V2O5 layers, but with a smaller binding energy, while Ca, bigger, is only stable in the inter-layer sites.....

...Superior electronic characteristics (topological polar surface area > 100) coupled with relatively smaller binding energy and docking score of clathriolide with the aminoacyl residues of angiotensin-I converting enzyme (-11.....

...SVC-P activated Langmuir-Hinshelwood-typed SCR better than SVC-S, as demonstrated by a greater Oα-directed pre-factor and smaller binding energy between Oα and NO.....

...The extended envelope has a smaller binding energy to a degree that allows planets of several Jupiter masses or more and brown dwarfs to survive the common envelope evolution.....

...88 cm-1), with N2 being perpendicular to the O3 plane, six stable configurations were found with a smaller binding energy.....

...Among the four systems, the DIC@NG system showed the largest binding energy, totally agreed with the experimental finding.....

...The microscopic mechanism by which this phenomenon occurs is that CWTB has the largest binding energy with the aromatics (1150–1350 kcal/mol), followed by the saturates (740–830 kcal/mol), followed by the resins (90–330 kcal/mol), and the smallest binding energy with the asphaltenes (100–140 kcal/mol), which causes CWTB to absorb the light components of the asphalt (aromatics and saturates).....

...The microscopic mechanism by which this phenomenon occurs is that CWTB has the largest binding energy with the aromatics (1100–1400 kcal/mol), followed by the saturates (700–900 kcal/mol), followed by the resins (200–450 kcal/mol), and the smallest binding energy with the asphaltenes (110–160 kcal/mol), which causes CWTB to absorb the light components of the asphalt (aromatics and saturates).....

...The largest binding energy between NIR-BODIPY-Si and F− suggests that the sensor has an excellent selectivity to F− and the low barrier of the desilylation reaction accounts for the sensor’s rapid response speed to F−.....

...Among them, the system where Ni substitutes As of the bAsP-1 shows the largest binding energy and is the most stable structure.....

...The case with two Fe atoms doped on the same Mo atom of MoS2 had the largest binding energy, highest adsorption energy, and lowest energy barrier among the six types of catalysts investigated.....

...Furthermore, making use of time- and momentum-resolved C 1s spectra, we illustrate how the momentum change of the outgoing core electrons leads to a small but detectable change in the time-resolved photoelectron diffraction pattern and to a nearly complete elimination of the core level binding energy variation associated with the narrow $\sigma$-band in the C 1s state.....

...A large surface to bulk core-level binding energy shift for the In 3d5/2 core-level is identified, indicating a surface very different from the bulk.....

...We establish how the core level binding energy chemical shift can be picked up experimentally by the additional selectivity through Auger electron photoelectron coincidence spectroscopy (APECS).....

...The relationship between core level binding energy shifts (ΔCLBEs), that can be experimentally determined by X-ray photoelectron spectroscopy, and chemical bonding is analyzed for a series of MXenes, a new family of two-dimensional materials with a broad number of applications in nanotechnology.....

...In the submonolayer regime, both the D_{2}O∶OD ratio and the core-level binding energy of D_{2}O (ΔBE) decrease with temperature.....

...Using identical electrodes, we deduce the potential screening at the working and the counter electrodes as a function of applied voltage from the potential change of the bulk IL, as derived from corresponding core level binding energy shifts for different IL/electrode combinations.....

...X-ray photoelectron spectroscopy (XPS) examined the chemical composition and the surface binding energy of the Ce@WO3 catalyst.....

...Then, ultrathin SiO2 was fabricated using 3-aminopropyltriethoxy silane (APTES) to harness the strong surface binding energy of the amine functional group of APTES with the perovskite QDs.....

...The chemical composition and surface binding energy were monitored by using X-ray photoelectron spectroscopy (XPS).....

...The calculations were performed for one-, two- and three-element targets, the partial ion sputtering coefficients of these metals were determined, and the influence of the surface binding energy on the ion sputtering parameters of individual target elements was studied.....

...It can be seen from the results of this study the sputtering yield depends on the incident angle, ions energy, and atomic number of incident ions, surface binding energy of the elements that make up the polypropylene (pp) and the atomic number of the elements that make up the polypropylene.....

...Here, surface modification in CdSe nanocrystalline thin film due to 120 MeV Ag swift heavy ions (SHI) irradiation has been studied through Stopping and Range of Ions in Matter (SRIM)/Transport of ions in matter (TRIM) package in terms of sputtering yield and average surface binding energy.....

...In this study, we used molecular dynamics simulation and MM-PBSA binding energy analysis to provide insights into the behaviour of the D614G S-protein at the molecular level and describe the neutralization mechanism of this variant.....

...According to molecular docking and dynamics simulation, these two approved drugs have good binding capacity to NS2B/NS3 as reported by docking energy of binding and MM-PBSA binding energy.....

...This study evaluated some antiviral coumarin phytochemicals as potential inhibitors of coronaviruses 3CLpro by in silico approaches such as molecular docking, ADMET prediction, molecular dynamics simulation, and MM-PBSA binding energy calculation.....

...QSAR prediction of in silico active identified three potential compounds and were subjected to investigate stability by molecular dynamics simulations and MM-PBSA binding energy calculations.....

...The dual inhibition specificity approach implemented in present study using molecular docking, molecular dynamics (MD), principal component analysis (PCA), free energy landscape (FEL) and MM/PBSA binding energy studies.....

...This protocol contains the following steps: dividing the peptide into fragments and separately docking the fragments using a third-party small molecular docking tool, linking the docked fragmental poses to form the whole peptide conformations via fragmental coordinate transformation using our in-house program, removing unreasonable poses according to several geometrical filters, extracting representative conformations after clustering for further minimization using the steepest descent and conjugation gradient methods based on a full-atom molecular force field and finally scoring using the MM/PBSA binding energy calculation implemented in Amber.....

...Dopants to the left of the host elements in the periodic table that have fewer electrons pin the Fermi level into the valence band, and those to the right that have more electrons pin the Fermi level into the conduction band, resulting in separated linear relationships between H binding energy and S p-band center.....

...The X-ray Photo-electronic Spectroscopy (XPS) and density functional theory (DFT) calculations reveal that the charge transfers from NC to VC, causing moderate H binding energy.....

...Density functional theory (DFT) based computational results suggest that the decrement in the H binding energy and blockage of step edge atoms (which are the most active sites for the HER) by pyridine molecules are the reasons for selective suppression of the HER activity on the copper surface after pyridine functionalization.....

...Moreover, anchoring Pt single atoms at the interfaces of NiO/Ni heterostructure induces more free electrons on Pt sites due to the 2 elevated occupation of the Pt 5d orbital at the Fermi level and reaches a near-zero H binding energy (ΔGH*, 0.....

...Under HER conditions, the surface of the IrO2 nanoparticle will be reduced to an intermediate state between Ir oxide and Ir metal, which greatly enhances the H binding energy and thus improves HER activity (even higher than Pt(1 1 1)).....

...Subsequently, a two-stage filter, first based on protein–ligand docking binding energy value and second based on protein residues in the ligand-binding site and non-covalent interactions between the protein residues and the ligand in the best-docked pose, was used to identify 368 phytochemicals as potential inhibitors of SARS-CoV-2 helicase Nsp13.....

...Molecular docking was further studied to predict the docking binding energy of the synthesized compounds with the target proteins.....

...Silymarin inhibits the expression of host cell surface receptor TMPRSS2 with a docking binding energy corresponding to −1,350.....

...The compound with the highest docking binding energy was selected for further structure simplification followed by structural similarity and MD in order to find a new activator/inhibitor scaffold of the SOD1 enzyme.....

...It was found that, 2-(3,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)-tetrahydropyran-4-ylmethyl]-acetamide, one of the compounds in the extract shares structural similarity and comparable docking binding energy with natural α-amylase inhibitor.....

...To this end, we combined molecular docking-based approach with the estimation of relative ligand binding energy, using the crystal structure of SIRT1 enzyme in complex with resveratrol.....

...Assessment of ligand binding energy allows us to have a glimpse of the potential of a small organic molecule to be a ligand to the binding site of a protein target.....

...The recent outbreak of the coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) in the last few months raised global health concern Previous research described that remdesivir and ritonavir can be used as effective drugs against COVID-19 In this study, we applied the structure-based virtual screening (SBVS) on the high similar remdesivir- and ritonavir-approved drugs, selected from the DrugBank database as well as on a series of ritonavir derivatives, selected from the literature The aim was to provide new potent SARS-CoV-2 main protease (Mpro) inhibitors with high stability The analysis was performed using AutoDock VINA implicated in the PyRx 0 8 tool Based on the ligand binding energy, 20 compounds were selected and then analyzed by AutoDock tools Among the 20 compounds, 3 compounds were selected as high-potent anti-COVID-19 [ABSTRACT FROM AUTHOR] Copyright of Journal of Chemistry is the property of Hindawi Limited and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission However, users may print, download, or email articles for individual use This abstract may be abridged No warranty is given about the accuracy of the copy Users should refer to the original published version of the material for the full abstract (Copyright applies to all s ).....

...Ligands with the highest protein-ligand binding energy, selected using the docking results, were subjected to quantum-chemical calculations.....

...This enhanced simulation technique has proven applications in protein-ligand binding energy calculations, ligand/solvent binding site prediction, molecular solvation energy calculations, etc.....

...Isoleucine-46 was selected for engineering as the key residue for interaction with 3OC6-HSL-LuxR-I46F would have the strongest binding energy to 3OC6-HSL and LuxR-I46R the weakest binding energy.....

...Molecular docking methodology was applied to characterize the docking energy and distances between Cytochrome P450 CYP51B and the metconazole stereoisomers, and (1S, 5R)-metconazole showed the strongest binding energy and the shortest distance binding to CYP51B than the other three stereoisomers.....

...The enzymes are found to be apt to bind around the eight substrate–enclosing loops (SELs) of TeCel7A, of which the TrCel6A possesses the strongest binding energy with TeCel7A.....

...Especially the Au modified single vacancy graphene, with the strongest binding energy while retains the highly soluble lithium polysulfides intact, keeping the metallic state during the whole charge process, could be promising for applications in lithium-sulfur batteries.....

...Interestingly, Asp124 displayed the strongest binding energy (ΔEtotal = −11.....

...Here, a strategy of guest engineering is used to regulate the interlayer binding energy between vanadium oxide layers, thus thermodynamically suppressing vanadium dissolution.....

...The ground-state YI structure has YI layers bound by relatively weak van der Waals interactions; the interlayer binding energy is only $--0.....

...The structures exhibit a negative interlayer binding energy and non-negative phonon frequencies, showing that the structures are dynamically stable.....

...This is supported by small interlayer binding energy of graphene/germanene heterobilayer.....

...We establish that the fixed-node diffusion Monte Carlo (FNDMC) method reproduces the experimental interlayer separation distance of bulk ${\mathrm{CrI}}_{3}$ for the high-temperature monoclinic phase with a reliable prediction of the interlayer binding energy.....

...In silico molecular docking of human AChE (4EY7) with donepezil, caffeine, ellagic acid, and acetylcholine showed binding energy ΔG values of −9.....

...Post simulation MMGBSA analysis showed binding energy of -45.....

...7 kcal/mol while over 400 of the ligands screened showed binding energy lower than -5.....

...On the other hand, the derivatives 4k, 4h and 4j showed binding energy scores (−8.....

...3 kcal/mol) followed by combined MD simulations and MM-GBSA binding energy calculations.....

...Experimentally validated SSIs (activity<1000 nM) of different ZnHDACs and 8 approved PHIs were docked to 40 MD generated conformations of each ZnHDACs followed by MM-GBSA binding energy estimations.....

...The top complex for both these targets was subjected to 50 ns of molecular dynamics simulations and MM-GBSA binding energy test that concluded both complexes as highly stable, and the intermolecular interactions were dominated by van der Waals and electrostatic energies.....

...The three systems, with ubrogepant, rimegepant, and crystal olcegepant, were subject to 3 × 1000 ns molecular dynamics simulations and followed by the simulation interaction diagram (SID), structural clustering, and MM-GBSA binding energy analyses.....

...Bioactivities of ulvapyrone were linearly correlated with electronic parameter (topological polar surface area ∼102) along with less binding energy (-8.....

...Molecular docking with canthin-6-one 9-O-beta-glucopyranoside showed highest binding affinity and less binding energy with both PLpro and Mpro/3CLpro proteases and was subjected to molecular dynamic (MD) simulations for a period of 100ns.....

...Molecular docking technology showed that the Y-1 and Y-2 had hydrogen bonds to CD36 and that, compared with Y-1, Y-2 requires less binding energy.....

...Results: Lobeline bound efficiently to the active site of DPP IV enzyme and consumed less binding energy than Sitagliptin.....

...servables of the atomic nucleus is the nuclear binding energy.....

...Due to strong interaction, bound nucleons help in increasing nuclear binding energy and due to electroweak interaction, free or unbound nucleons help in decreasing nuclear binding energy.....

...The nuclear binding energy calculated by the quark model has been used in the current research to quantify alpha decay energy (Qα- value).....

...The TMD (TP) can increase by about 23% ∼ 29%, due to an increase in the electron–ion interaction and nuclear binding energy in SMFs.....

...Experimental and theoretical investigations reveal that a highly strained Pt structure with an optimal Pt-O binding energy is induced by the incorporation of Co/Ni into Pt lattice, which would account for the improved reaction kinetics.....

...Using a linear combination of five descriptors and accounting for nanoparticle size effects and adsorption site types, the O binding energy was estimated with a higher accuracy than with conventional single-descriptor models.....

...Thus, GCNA–B explains the ligand effect of the O binding energy on the Pt-skin Pt150M51-NPs.....

...Thermochemistry properties, O-H⋯O binding energy, collision diameter and chemical parameters were also computed by Gaussian 16 programme.....

...Under Tersoff-Erhart-Albe potential (TEA) and environment-dependent interatomic potential (EDIP), graphene buffer layer (GBL) is epitaxially grown by simulated annealing method, and simulations show that TEA potential is superior to EDIP potential by evaluation of nucleation temperature, radial distribution function, average atomic binding energy, atomic structure and bond length.....

...The composite films were characterized with scanning electron microscopy (SEM), X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and UV–visible spectroscopy for the film surface and cross-sectional morphology, crystalline structure, atomic binding energy, and light absorbance, respectively.....

...Study on atomic binding energy and charge density difference have shown that the effecting of MgO substrate template effect can be divided into two parts: coherent epitaxial layer and transition layer.....

...At these magnetic field strengths, the electron cyclotron energy ℏω c becomes comparable to the atomic binding energy (the Rydberg), and the cyclotron frequency ω c approaches the plasma frequency at solid state densities that significantly modifies optical properties of the target.....

...We further identify excitonic contributions with a small binding energy of 7 meV associated with the lowest ordinary transition and a hyperbolic exciton at the M1-type critical point with a large binding energy of 178 meV.....

...Only [B12(OBO)11]- could form a covalent bond with helium or neon, however, the small binding energy of [B12(OBO)11He]- may pose a challenge for its detection in the experiment.....

...Small binding energy with Li+ and the presence of sufficient binding sites for Li+ allow poly(3,4-ethylenedioxythiophene) (PEDOT) based artificial coatings to enable fast charging of LiCoO2.....

...Theoretical studies also revealed small binding energy (-413.....

...In the strong-field limit, or equivalently for a system in the unitary limit, a single bound level with universal binding energy exists.....

...In this Letter, we describe a universal binding energy of scrolls determined solely by their material parameters, the bending stiffness, and the Hamaker coefficient.....

...To characterize the virtual tensile strength, an extended generalized Universal Binding Energy Relation (UBER) was used to fit the energy-displacement data.....

...Through virtual tensile testing of bulk Fe2Al5 and the interface structures we show that the energy-displacement curve can be well described by including extra polynomial terms in the Universal Binding Energy Relation (UBER).....

...Intermolecular binding energy calculations could be performed.....

...The terahertz (THz) band, which corresponds to intermolecular binding energy, is the key to achieving a nonlabeled biosensor.....

...We observe that the choice of antisolvent has a substantial effect on the nature of the complexation of the methylammonium lead iodide (MAPbI3) precursor species, whose origin we explain at an atomic level; specifically, the lower the dielectric of the antisolvent, the stronger the intermolecular binding energy between methylammonium cation (MA+) cation and PbI3− plumbate, independent of the solvent or antisolvent interaction with the lead salt.....

...Terahertz (THz) wave length, corresponding to intermolecular binding energy, is the key to realize a non-labeling bio-medical sensor.....

...21 eV binding energy.....

...5 eV binding energy (BE) characteristic of lithium-intercalated graphite was only observed with the sample exposed to Li evaporation.....

...61 eV binding energy, and each Zr atom was found to adsorb 7 H2 molecules reversibly with binding energy −0.....

...0 eV binding energy and are known to increase catalytic performance.....

...However, the newly designed inhibitor 13b shows potentially improved inhibition efficiency with larger binding energy compared with Chloroquine.....

...Theoretical results further disclosed that pyridinic N possessed larger binding energy of −4.....

...Heteroatom‐activating electronegative sites capably enhance the electrostatic interaction of Li+ and heteroatom‐doping graphene‐like film (HDGs), meaning lower Li diffusion barrier and larger binding energy that is confirmed by small nucleation overpotentials of 13.....

...The decorated Pt on the B12N12 nanocage improves the adsorption of CUR with larger binding energy for both functionals.....

...We explain in detail the necessary modifications of our self-consistent method that includes calculation of impurity binding energy.....

...In this paper, we study the hydrogen-like donor-impurity binding energy of the ground-state change as a function of the well width under the effect of temperature, size, and impurity position.....

...A detailed discussion about the effects of conduction band nonparabolicity, dielectric mismatch and electron-phonon interaction onto the impurity binding energy is provided.....

...We report the impurity binding energy by considering a donor atom located at the center of the system (at zi = 0).....

...The mean biexciton binding energy was 1.....

...We report the effect of shell thickness on exciton and biexciton binding energy calculation for a CdSe/ZnSe core shell quantum dot.....

...This allows us to directly observe biexciton–exciton emission cascades and measure the biexciton binding energy of single quantum dots at room temperature, even though it is well below the scale of thermal broadening and spectral diffusion.....

...We present and apply a novel spectroscopic method to quantify the biexciton line width and biexciton binding energy of single CdSe/CdS/ZnS colloidal QDs at room temperature.....