Keywords: نمونه برداری چتر; Self-assembly; Chitosan nanoparticles; Protonation; Umbrella sampling; Docking;
مقالات ISI نمونه برداری چتر (ترجمه نشده)
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Keywords: نمونه برداری چتر; Tissue transglutaminase; Irreversible inhibitors; Molecular docking; Molecular dynamics; Umbrella sampling;
Keywords: نمونه برداری چتر; Enantioselectivity; Lipase; Kinetic resolution; Molecular dynamics; umbrella sampling;
Keywords: نمونه برداری چتر; Fullerene; Solvation free energy; Polarizable continuum model; Molecular dynamics; Free energy perturbation; Umbrella sampling; Cavitation energy;
Keywords: نمونه برداری چتر; Molecular dynamics simulation; Asphaltene; Hydrogen bond networks; Umbrella sampling; Aggregation;
Selective ion binding and transport by membrane proteins - A computational perspective
Keywords: نمونه برداری چتر; ABF; Adaptive Biasing Force; ADP; Adenosine Diphosphate; aHL; alpha-Hemolysin; AMBER; Assisted Model Building with Energy Refinement; AMP; Adenosine Monophosphate; AMOEBA; Atomic Multipole Optimized Energetics for Biomolecular Simulation; ATP; Adenosine T
Keywords: نمونه برداری چتر; MD; molecular dynamics; CV; collective variable; WTMetaD; well-tempered metadynamics; BE-META; bias-exchange metadynamics; US; umbrella sampling; Membrane proteins; Free energy; K+ channels; Na+ channels; Enhanced sampling; Molecular dynamics; Simulations
Keywords: نمونه برداری چتر; Self-assembled monolayers; Site-selective deposition; Molecular dynamics; Umbrella sampling;
Keywords: نمونه برداری چتر; Colloidal interactions; Montecarlo simulations; Primitive model; Umbrella sampling; DLVO theory; Confined colloids;
Keywords: نمونه برداری چتر; Geometry of CNTs; Peptide encapsulation; Interfacial water mediation; Umbrella sampling;
Keywords: نمونه برداری چتر; Simulations; Lipid membrane; Neurotransmitters; Umbrella sampling; Water dynamics
Keywords: نمونه برداری چتر; Nucleoside hydrolase; Molecular dynamics (MD) simulations; Base release; Loop motion; Umbrella sampling;
A molecular dynamics simulation scenario for studying solvent-mediated interactions of polymers and application to thermoresponse of poly(N-isopropylacrylamide) in water
Keywords: نمونه برداری چتر; Polymer aggregation; Thermoresponsive polymers; Hydrogels; Umbrella sampling; Potential of mean force; Molecular dynamics simulations; Simulation method;
Implementation of replica-exchange umbrella sampling in GAMESS
Keywords: نمونه برداری چتر; Replica-exchange molecular dynamics; Multidimensional replica-exchange method; Umbrella sampling; Replica-exchange umbrella sampling; Density-functional tight-binding; GAMESS-US;
Theoretical analysis of orientations and tautomerization of genistein in β-cyclodextrin
Keywords: نمونه برداری چتر; Molecular dynamics simulation; Umbrella sampling; Density-functional tight-binding; Genistein; β-Cyclodextrin; Inclusion complex; Keto-enol tautomerization;
Product release mechanism and the complete enzyme catalysis cycle in yeast cytosine deaminase (yCD): A computational study
Keywords: نمونه برداری چتر; Yeast cytosine deaminase; Product release mechanism; RAMD MD; MM MD; Umbrella sampling;
Investigation of α-conotoxin unbinding using umbrella sampling
Keywords: نمونه برداری چتر; α-Conotoxin; Nicotinic acetylcholine receptor; Umbrella sampling; Potential of mean force
Distribution and dynamics of quinones in the lipid bilayer mimicking the inner membrane of mitochondria
Keywords: نمونه برداری چتر; 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
Understanding the non-catalytic behavior of human butyrylcholinesterase silent variants: Comparison of wild-type enzyme, catalytically active Ala328Cys mutant, and silent Ala328Asp variant
Keywords: نمونه برداری چتر; Human butyrylcholinesterase; Natural variant; Silent variant; Myorelaxant abnormal response; Succinylcholine; Mivacurium; Prolonged apnea; Molecular dynamics; Binding free energy; Umbrella Sampling; AChE; acetylcholinesterase; BCh; butyrylcholine; BCHE; b
Implementation of replica-exchange umbrella sampling in the DFTB++ semiempirical quantum chemistry package
Keywords: نمونه برداری چتر; Replica-exchange molecular dynamics; Multidimensional replica-exchange method; Umbrella sampling; Replica-exchange umbrella sampling; Density functional tight binding; DFTB++; Malonaldehyde; Phthalocyanine
Multi-ion free energy landscapes underscore the microscopic mechanism of ion selectivity in the KcsA channel
Keywords: نمونه برداری چتر; Free energy profile; Potential of mean force; Umbrella sampling;
Interaction of PEGylated anti-hypertensive drugs, amlodipine, atenolol and lisinopril with lipid bilayer membrane: A molecular dynamics simulation study
Keywords: نمونه برداری چتر; Molecular dynamics (MD); PEGylation; Anti-hypertensive drug; DMPC bilayer; Umbrella sampling;
Recent advances in QM/MM free energy calculations using reference potentials
Keywords: نمونه برداری چتر; ABF; adaptive biasing force; CG; coarse-grained; EVB; empirical valence bond; FEP; free energy perturbation; LRA; linear response approximation; MD; molecular dynamics; PD; paradynamics; PMF; potential of mean force; QM/MM; quantum mechanics/molecular mec
The ‘order-to-disorder’ conformational transition in CD44 protein: An umbrella sampling analysis
Keywords: نمونه برداری چتر; CD44; Steered molecular dynamics; Conformational transition; Free energy profiles; Umbrella sampling; Glycoproteins
OF MICE AND MEN: DISSECTING THE INTERACTION BETWEEN LISTERIA MONOCYTOGENES INTERNALIN A AND E-CADHERIN
Keywords: نمونه برداری چتر; Internalin A; E-cadherin; molecular dynamics; energy decomposition; umbrella sampling
Molecular dynamics simulation study of the vanillate transport channel of Opdk
Keywords: نمونه برداری چتر; OpdK; Molecular dynamics; Essential dynamics; Steered molecular dynamics; Umbrella sampling; PMF
Simulation of scattering and phase behavior around the isotropic–nematic transition of discotic particles
Keywords: نمونه برداری چتر; Cut-sphere; Algorithm; Isotropic; Nematic; Phase transition; SAXS; Light scattering; Clay; Monte Carlo; Umbrella sampling; Structure factor; Nanocomposite; Dispersion; Discotic
Modular reweighting software for statistical mechanical analysis of biased equilibrium data
Keywords: نمونه برداری چتر; Statistical reweighting; WHAM; REMD; Umbrella sampling;
Potential of mean force for separation of the repeating units in cellulose and hemicellulose
Keywords: نمونه برداری چتر; Cellobiose; Xylobiose; Disaccharides; Potential of mean force; Umbrella sampling; Molecular dynamics simulations;
Selectivity and Permeation of Alkali Metal Ions in K+-channels
Keywords: نمونه برداری چتر; SF, selectivity filter; MD, molecular dynamics; PMF, potential of mean forcemolecular dynamics; potassium channels; umbrella sampling; potential of mean force; free energy
Computational methods for intramolecular electron transfer in a ferrous-ferric iron complex
Keywords: نمونه برداری چتر; Adiabatic electron transfer; External reorganization energy; Umbrella sampling; Electron transfer entropy; Gaussian fluctuations; Solvent linear response; Electronic coupling matrix element;
A role for molecular compression in the post-translational formation of the Green Fluorescent Protein chromophore
Keywords: نمونه برداری چتر; Chromophore formation; Green Fluorescent Protein; Histidine Ammonia-Lyase; Backbone cyclization; Umbrella sampling;
Conformational sampling of S- and R-warfarin in polar solvents: Implications for stereoselective complex formation
Keywords: نمونه برداری چتر; Coumarin; Anticoagulant; Umbrella sampling; Force field; Acetonitrile;
Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling
Keywords: نمونه برداری چتر; Computer simulation; Molecular dynamics; Disaccharides; Conformation; Local elevation; Umbrella sampling
A new method for in-silico drug screening and similarity search using molecular dynamics maximum volume overlap (MD-MVO) method
Keywords: نمونه برداری چتر; Umbrella sampling; Umbrella potential; Generalized ensemble method; Molecular alignment; Docking score index method; Molecular dynamics simulation
Bayesian inference for circular distributions with unknown normalising constants
Keywords: نمونه برداری چتر; Bayesian inference; Circular statistics; Importance sampling; Markov chain Monte Carlo; Umbrella sampling; von-Mises distribution
Comparison of TIP5P water model and TIP4P water model in cluster nucleation kinetics study through umbrella sampling and free energy perturbation
Keywords: نمونه برداری چتر; TIP5P; Umbrella sampling; Free energy perturbation; Water cluster; Nucleation;