Keywords: انرژی حلال; Fragment molecular orbital method; Influenza virus neuraminidase; Hydration of ligands; Solvation energy; Oseltamivir; Zanamivir; N-acetylneuraminic acid; Drug design;
مقالات ISI انرژی حلال (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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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: انرژی حلال; Electrochemical behavior; Homogentisic acid; Cyclic voltammetry; EqCiEq mechanism; Solvation energy
Protonation equilibria of transition metal complexes: From model systems toward the Mn-complex in photosystem II
Keywords: انرژی حلال; COSMO; conductor-like screening model; COSMO-RS; conductor-like screening model for real solvents; CPCM; conductor-like polarizable continuum model; DBLOC; d-block localized orbital correction; DFT; density functional theory; EXAFS; extended X-ray absorpt
Determination of the molecular structure of amorphous Mg(B3H8)2(THF)2 through infrared spectroscopic and computational studies
Keywords: انرژی حلال; Infrared spectroscopy; DTF calculations; ab-initio calculations; Structure; Amorphous; Solvation energy
Aggregated ion pairs of [MIM+][N(CN)2â]2 ionic liquid: A quantum chemical study in solvents with different dielectric constants
Keywords: انرژی حلال; Aggregation; [MIM+][N(CN)2â] IL; Gibbs free energy; Solvation energy; Effect of temperature;
DFT study on Xâ·(H2O)n=1-10 (X = OH, NO2, NO3, CO3) anionic water cluster
Keywords: انرژی حلال; Anion; Water cluster; Solvation energy; Energy decomposition analysis; AIM; NBO;
BACHSCORE. A tool for evaluating efficiently and reliably the quality of large sets of protein structures
Keywords: انرژی حلال; Model quality assessment; Protein structure prediction; Scoring function; Solvation energy; Statistical potential; Web server;
A theoretical and experimental study on mechanism of N-(4-hydroxycyclohexyl)-acetamide cis-trans epimerization
Keywords: انرژی حلال; Density functional theory (DFT); N-(4-hydroxycyclohexyl)-acetamide cis-trans epimerization; Mechanism; Solvation energy
Accurate pKa calculations for trimethylaminium ion with a variety of basis sets and methods combined with CPCM continuum solvation methods
Keywords: انرژی حلال; pKa; DFT; CPCM; Solvation energy; G2;
Dielectric analysis of multi-layer structure of nanofiltration membrane in electrolyte solutions: Ion penetrability, selectivity, and influence of pH
Keywords: انرژی حلال; Nanofiltration membranes; Dielectric spectroscopy; Donnan equilibrium; Solvation energy; Ion penetrability
Interaction of Li+ ions with ethylene carbonate (EC): Density functional theory calculations
Keywords: انرژی حلال; Ethylene carbonate; Density functional theory; Electronic structure; Lithium ion battery; Solvation energy;
Partition of tocopheryl glucopyranoside into liposome membranes studied by fluorescence methods
Keywords: انرژی حلال; Tocopheryl glucopyranoside; PC and DPPC liposomes; Fluorescence anisotropy; Fluorescence lifetime; Partition constant; Electrostatic potential distribution; Solvation energy;
Transport of salt mixtures through nanofiltration membranes: Numerical identification of electric and dielectric contributions
Keywords: انرژی حلال; Nanofiltration; Nernst–Planck; Membrane charge density; Solvation energy; Dielectric constant
Excited-state proton transfer and geminate recombination in the molecular cage of β-cyclodextrin
Keywords: انرژی حلال; Excited-state proton transfer; Heptakis(2,6-di-O-methyl)-β-cyclodextrin; 6-Hydroxyquinoline; Geminate recombination; Solvation energy
Low temperature metal oxide film deposition and reaction kinetics in supercritical carbon dioxide
Keywords: انرژی حلال; Supercritical carbon dioxide (scCO2); Metal oxides; Solvation energy; Thermal decomposition; Metal diketonates
Role of solvation energy in starch adsorption on oxide surfaces
Keywords: انرژی حلال; Solvation energy; Polymer adsorption; Water structure; Starch
Atom-wise statistics and prediction of solvent accessibility in proteins
Keywords: انرژی حلال; Solvent accessibility; Structure prediction; Solvation energy; Neural network;
Proton in the well and through the desolvation barrier
Keywords: انرژی حلال; Proton transfer; Solvation energy; Chemiosmotic theory; Membrane transport; Bacterial flagellum; FOF1-type ATP synthase; Cytochrome bc1 complex; Rhodobacter capsulatus
Combined computational and crystallographic study of the oxidised states of [NiFe] hydrogenase
Keywords: انرژی حلال; [NiFe] hydrogenase; Crystallographic refinement; QM/MM methods; Solvation energy; Peroxide bridge;
Packing-based difference of structural features between thermophilic and mesophilic proteins
Keywords: انرژی حلال; Residue packing; Secondary structure; Solvation energy; Systematical analysis; Thermophilic protein;
Relevant distance between two different instances of the same potential energy in protein folding
Keywords: انرژی حلال; 87.15.-v; 87.15.Aa; 87.15.Cc; 87.14.Ee; 41.20.Cv; Protein folding; Poisson equation; Poisson-Boltzmann equation; Potential accuracy; Solvation energy; Distance criterium;