Keywords: محاسبه انرژی آزاد; Two-dimensional material; Graphene; MoS2; Free energy calculation; Density functional theory;
مقالات ISI محاسبه 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: محاسبه انرژی آزاد; Uncertainty quantification; Functional derivative; Molecular dynamics; Interatomic potential; Free energy calculation;
Keywords: محاسبه انرژی آزاد; Gas separation; Carbon reduction; Porous graphene membrane; 2D Materials; Molecular dynamics; Free energy calculation
Keywords: محاسبه انرژی آزاد; Free energy calculation; Constraint correction; Molecular dynamics simulation; Normal mode analysis; Bennett's acceptance ratio;
Free energy calculations on the stability of the 14-3-3ζ protein
Keywords: محاسبه انرژی آزاد; 14-3-3 protein; Protein stability; Molecular dynamics simulation; Differential scanning calorimetry; Free energy calculation; Thermodynamic integration;
Strontium selectivity in sodium nonatitanate Na4Ti9O20·xH2O
Keywords: محاسبه انرژی آزاد; Sodium nonatitanate; Strontium adsorption; Decontamination; Free energy calculation;
Coupling between side chain interactions and binding pocket flexibility in HLA-B*44:02 molecules investigated by molecular dynamics simulations
Keywords: محاسبه انرژی آزاد; MHC class I molecule; Peptide loading; Peptide editing, Molecular simulation; Accelerated sampling; Free energy calculation
Computational study on the inhibition mechanism of a cyclic peptide MaD5 to PfMATE: Insight from molecular dynamics simulation, free energy calculation and dynamical network analysis
Keywords: محاسبه انرژی آزاد; PfMATE; Molecular dynamics simulation; Free energy calculation; Dynamical network analysis
A generic implementation of replica exchange with solute tempering (REST2) algorithm in NAMD for complex biophysical simulations
Keywords: محاسبه انرژی آزاد; REST2; NAMD; Tcl; Free energy calculation;
Dual base-flipping of cytosines in a CpG dinucleotide sequence
Keywords: محاسبه انرژی آزاد; DNA double-helix; Extra-helical conformation; Hemi-methylated CG site; Molecular dynamics simulation; Free energy calculation;
Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation
Keywords: محاسبه انرژی آزاد; Smoothened receptor; Molecular dynamics simulation; Metadynamics; Free energy calculation; GPCR;
UHRF1 discriminates against binding to fully-methylated CpG-Sites by steric repulsion
Keywords: محاسبه انرژی آزاد; Protein-DNA interaction; Epigenetics; DNA methylation; Molecular dynamics simulation; Free energy calculation;
Calculating the Na+ translocating V-ATPase catalytic site affinity for substrate binding by homology modeled NtpA monomer using molecular dynamics/free energy calculation
Keywords: محاسبه انرژی آزاد; V-ATPase; Nucleotide binding; Molecular dynamics; Free energy calculation; Homology modeling
Redox-coupled proton pumping in cytochrome c oxidase: Further insights from computer simulation
Keywords: محاسبه انرژی آزاد; Cytochrome c oxidase; Multi-state empirical valence bond (MS-EVB); Free energy calculation; Proton pumping
Bornyl (3,4,5-trihydroxy)-cinnamate - An optimized human neutrophil elastase inhibitor designed by free energy calculations
Keywords: محاسبه انرژی آزاد; MD, molecular dynamics; HNE, human neutrophil elastase; TI, thermodynamic integration; vdW, van-der-WaalsInflammation; Human neutrophil elastase; Free energy calculation; Drug design
Comment on two distinct notions of free energy
Keywords: محاسبه انرژی آزاد; Molecular dynamics; Free energy calculation; Rare events; Thermodynamic integration; Constrained Hamiltonian systems; Conditional expectation; Blue Moon formula; Fixman theorem; Force of constraint
Free energy profiles for H+ conduction in the D-pathway of Cytochrome c Oxidase: A study of the wild type and N98D mutant enzymes
Keywords: محاسبه انرژی آزاد; Cytochrome c Oxidase; Multistate empirical valence bond (MS-EVB); Free energy calculation; Proton pumping
Ions and blockers in potassium channels: insights from free energy simulations
Keywords: محاسبه انرژی آزاد; Potassium channel; KcsA; Ion transport; Blocking; Free energy calculation; Molecular dynamics;