Keywords: محاسبات انرژی آزاد; Free energy calculations; Sold-liquid equilibria; Thermodynamics integration; Alchemical path;
مقالات ISI محاسبات انرژی آزاد (ترجمه نشده)
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در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: محاسبات انرژی آزاد; Multi-drug resistance; RND efflux pumps; AcrB; Molecular dynamics; Enhanced-sampling; Free energy calculations;
Keywords: محاسبات انرژی آزاد; Water-alkane interfaces; n-Alkanols; Adsorption; Interfacial transfer; Molecular dynamics simulations; Free energy calculations;
Keywords: محاسبات انرژی آزاد; Renin; Molecular dynamics; Ab initio calculations; Free energy calculations;
Keywords: محاسبات انرژی آزاد; Helicobacter pylori; UvrB; Nucleotide excision repair; Homology modeling and molecular dynamics simulations; Free energy calculations
Keywords: محاسبات انرژی آزاد; CV; collective variable; d-AFED; driven adiabatic free energy dynamics; DLPC; dilinoleoyl-phosphatidylcholine; GUV; giant unilamellar vesicle; MD; molecular dynamics; PMF; potential of mean force; UFED; unified free energy dynamics; Electroporation; Oxidi
Solubility profiles, hydration and desolvation of curcumin complexed with γ-cyclodextrin and hydroxypropyl-γ-cyclodextrin
Keywords: محاسبات انرژی آزاد; Curcumin; Cyclodextrins; Complex stability; Hydrated molecular docking; Hydrogen bonds; Monte Carlo; Molecular dynamics simulations; Free energy calculations; GDSRMADSINPKSL-HSEONFRVSA-N; ZIUSSTSXXLLKKK-KOBPDPAPSA-N; KOIVRVKLZWBANP-JSNPPQGDSA-N;
Distribution and dynamics of quinones in the lipid bilayer mimicking the inner membrane of mitochondria
Keywords: محاسبات انرژی آزاد; MD; molecular dynamics; US; umbrella sampling; WHAM; weighted histogram analysis method; PMF; potential of mean force; Q; quinone or its analogue; PC; phosphatidylcholine; PE; phosphatidylethanolamine; CL; cardiolipin; Electron transport chain; Molecular
In silico properties characterization of water-soluble γ-cyclodextrin bi-capped C60 complex: Free energy and geometrical insights for stability and solubility
Keywords: محاسبات انرژی آزاد; Cyclodextrin complexation; Structure and property relationships; Free energy calculations;
Calculation of substrate binding affinities for a bacterial GH78 rhamnosidase through molecular dynamics simulations
Keywords: محاسبات انرژی آزاد; p-NPR; para-nitrophenyl-alpha-l-rhamnopyranoside; GH78; glycoside hydrolase family 78; Free energy calculations; Binding thermodynamics; Glycoside hydrolase; Rutinose; GROMOS;
Molecular insight into the inhibition mechanism of cyrtominetin to α-hemolysin by molecular dynamics simulation
Keywords: محاسبات انرژی آزاد; Free energy calculations; Staphylococcus aureus; Principal component analysis; Heptamer; Mutagenesis assays
Molecular dynamics Gibbs free energy calculations for CO2 capture and storage in structure I clathrate hydrates in the presence of SO2, CH4, N2, and H2S impurities
Keywords: محاسبات انرژی آزاد; Clathrate hydrates; Molecular dynamics; Free energy calculations; Carbon dioxide sequestration; Thermodynamic integration; Carbon capture and storage; Sulfur dioxide; Flue gas
Partition coefficients of organic molecules in squalane and water/ethanol mixtures by molecular dynamics simulations
Keywords: محاسبات انرژی آزاد; Polymer; Partition coefficient; Molecular Dynamics; Free energy calculations
Self-assembly behavior of β-cyclodextrin and imipramine. A Free energy perturbation study
Keywords: محاسبات انرژی آزاد; Cyclodextrins; Imipramine; Inclusion complexes; Free energy calculations; Molecular dynamics simulations;
Molecular simulation of the hydration Gibbs energy of barbiturates
Keywords: محاسبات انرژی آزاد; Barbiturates; Free energy calculations; Hydration Gibbs energy; Molecular modeling; Thermodynamic integration
Influence of a lipid bilayer on the conformational behavior of amphotericin B derivatives - A molecular dynamics study
Keywords: محاسبات انرژی آزاد; Amphotericin B; Lipid bilayer; Molecular dynamics; Free energy calculations; Conformational analysis;
Acetylcholinesterase: Mechanisms of covalent inhibition of H447I mutant determined by computational analyses
Keywords: محاسبات انرژی آزاد; Ab initio QM/MM; Molecular dynamics; Free energy calculations; Charge relayer;
Toward the atomistic simulation of T cell epitopes: Automated construction of MHC: Peptide structures for free energy calculations
Keywords: محاسبات انرژی آزاد; T cell epitopes; MHC molecules; Homology modelling; Molecular dynamics; Free energy calculations
Large-scale molecular dynamics of a G protein-coupled receptor, the human 5-HT4 serotonin receptor, in a lipid bilayer
Keywords: محاسبات انرژی آزاد; Molecular dynamic; Free energy calculations; Molecular model; 5HT4 receptor; GPCR; Protein-ligand interaction;
Solid–liquid phase equilibria for mixtures containing diatomic Lennard–Jones molecules
Keywords: محاسبات انرژی آزاد; Solid–liquid phase equilibria; Gibbs–Duhem integration; Lennard–Jones potential; Free energy calculations
Calculating zeros: Non-equilibrium free energy calculations
Keywords: محاسبات انرژی آزاد; Free energy calculations; Slow-growth; Fast-growth; Thermodynamic integration; Free energy perturbation; GROMOS; Jarzynski equation;
Predicting proteinase specificities from free energy calculations
Keywords: محاسبات انرژی آزاد; Molecular dynamics simulations; Serine proteinases; Free energy calculations; Protein specificity
LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides
Keywords: محاسبات انرژی آزاد; Inelastic neutron scattering; Alkali metal hydrides; Hydrogen storage materials; DFT calculations; Free energy calculations; Thermodynamic properties; INS spectra; Abinitio calculations; LiH; NaH; KH; RbH; CsH; Bulk modulus;
Thermodynamic and electrostatic properties of ternary Oxytricha nova TEBP-DNA complex
Keywords: محاسبات انرژی آزاد; Protein-DNA complex; Telomere end binding protein; Continuum electrostatics; Molecular electrostatic potential; Complex formation pathway; Telomere; Oxytricha nova; Free energy calculations;