Keywords: مشخصات انرژی آزاد; Molecular dynamics; Anthocyanins; Malvidin; Lipid bilayer membrane; Free energy profile;
مقالات ISI مشخصات انرژی آزاد (ترجمه نشده)
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Keywords: مشخصات انرژی آزاد; Permeability; Lipid membrane; Molecular dynamics simulation; Free energy profile;
Theoretical evaluation of ethylene carbonate anion transport and its impact on solid electrolyte interphase formation
Keywords: مشخصات انرژی آزاد; Solid electrolyte interphase; Lithium ion battery; Metadynamics simulation; Free energy profile; Intermediate diffusion behavior;
Unraveling the mechanism of l-gulonate-3-dehydrogenase inhibition by ascorbic acid: Insights from molecular modeling
Keywords: مشخصات انرژی آزاد; Gulonate-3-dehydrogenase; Molecular docking; Molecular dynamics simulations; Free energy profile; Xylitol; Gulonate dehydrogenase inhibition;
Multi-ion free energy landscapes underscore the microscopic mechanism of ion selectivity in the KcsA channel
Keywords: مشخصات انرژی آزاد; Free energy profile; Potential of mean force; Umbrella sampling;
Distinct interactions of Na+ and Ca2+ ions with the selectivity filter of the bacterial sodium channel NaVAb
Keywords: مشخصات انرژی آزاد; NaVAb; bacterial sodium channel (Arcobacter butzleri); NaVRh; bacterial sodium channel (Rickettsiales sp. HIMB114); MD simulation; molecular dynamics simulation; PMF; potential of mean force; SF; selectivity filter; DOPC; dioleoylphospathidylcholine; PDB;
Molecular dynamics simulations for glutamate-binding and cleft-closing processes of the ligand-binding domain of GluR2
Keywords: مشخصات انرژی آزاد; Unbiased molecular dynamics simulation; Free energy profile; Semi-open state; Inter-domain conformational change; Glutamate binding pathway;
Theoretical considerations of secondary organic aerosol formation from H-abstraction of p-xylene
Keywords: مشخصات انرژی آزاد; p-Xylene; Atmospheric reaction; Degradation pathway; Density functional theory; Free energy profile;
Changes in the free energy profile of glutamate mutase imparted by the mutation of an active site arginine residue to lysine
Keywords: مشخصات انرژی آزاد; Enzyme; Coenzyme-B12; Protein-radical; Isomerization; Free energy profile; Isotope effect; Isotope partitioning
Exploring gas permeability of cellular membranes and membrane channels with molecular dynamics
Keywords: مشخصات انرژی آزاد; Aquaporin; AQP1; Gas permeability; O2; CO2; Free energy profile; Gas channels
The role of capillary and surface forces in the crossover behavior of solid nanoparticles at liquid interfaces
Keywords: مشخصات انرژی آزاد; Nanoparticle adsorption; Oil–water interface; Particle–interface interaction; Capillary forces; Contact angle; Surface forces; Free energy profile; Interface instability