Ito, Stratonovich, Hänggi and all the rest: The thermodynamics of interpretation
Keywords: پتانسیل نیروی متوسط; Langevin equation; Interpretation; Potential of mean force;
مقالات ISI پتانسیل نیروی متوسط (ترجمه نشده)
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Effective interactions between charged nanoparticles in water: What is left from the DLVO theory?
Keywords: پتانسیل نیروی متوسط; Potential of mean force; Multiscale modelling; Numerical simulation; Charged nanoparticles
Ion-specific thermodynamic properties of colloids and proteins
Keywords: پتانسیل نیروی متوسط; Hofmeister series; Specific ion effects; Modified Poisson–Boltzmann equation; Density functional theory; Non-electrostatic; Potential of mean force
Surface behavior of a model surfactant: A theoretical simulation study
Keywords: پتانسیل نیروی متوسط; Surfactant; Alkyl benzene sulfonate; Molecular dynamics; Potential of mean force
The effect of hydrogen bonding on oligoleucine structure in water: A molecular dynamics simulation study
Keywords: پتانسیل نیروی متوسط; Polyleucine; Tacticity; Potential of mean force; Hydrogen bonding
Barnase–Barstar: From first encounter to final complex
Keywords: پتانسیل نیروی متوسط; Barnase–Barstar; Electrostatic steering; Potential of Mean Force; Protein complexation
Structural dynamics of bio-macromolecules by NMR: The slowly relaxing local structure approach
Keywords: پتانسیل نیروی متوسط; AK; adenylate kinase; AKeco; adenylate kinase from Escherichia coli; B.-O.; Born-Oppenheimer approximation; CaM; Ca2+-calmodulin; CSA; chemical shift anisotropy; 3D GAF; 3-dimensional Gaussian axial fluctuations; DNA; deoxyribonucleic acid; EDA; essenti
Ion specific forces between charged self-assembled monolayers explained by modified DLVO theory
Keywords: پتانسیل نیروی متوسط; Colloid; DLVO; Poisson–Boltzmann; Potential of mean force; Self-assembled monolayer
Potential of mean force of the hepatitis C virus core protein-monoclonal 19D9D6 antibody interaction
Keywords: پتانسیل نیروی متوسط; Molecular dynamics; Potential of mean force; Hepatitis C virus; Antibody;
Potential of mean force for Syrian hamster prion epitope protein – Monoclonal fab 3f4 antibody interaction studies
Keywords: پتانسیل نیروی متوسط; Molecular dynamics; Potential of mean force; Prion; Antibody
On the thermodynamics of the McMillan–Mayer state function
Keywords: پتانسیل نیروی متوسط; McMillan–Mayer; Osmotic pressure; Osmotic second virial coefficient; Helmholtz state function; Potential of mean force
Computational studies of gramicidin permeation: An entryway sulfonate enhances cation occupancy at entry sites
Keywords: پتانسیل نیروی متوسط; Ion channel; Potential of mean force; Sulfonate parametrization; Water layering; Molecular dynamics simulation
Using biased molecular dynamics and Brownian dynamics in the study of fluorescent proteins
Keywords: پتانسیل نیروی متوسط; Green Fluorescent Protein; Molecular dynamics; Brownian dynamics; Potential of mean force; Nonradiative decay;
Molecular dynamics simulation of water in cytochrome c oxidase reveals two water exit pathways and the mechanism of transport
Keywords: پتانسیل نیروی متوسط; Cytochrome c oxidase; Water exit channel; Proton pumping mechanism; Potential of mean force; Computer simulation; Molecular dynamics
Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes
Keywords: پتانسیل نیروی متوسط; Enzyme catalysis; Transition state; Potential of mean force; Catalytic proficiency;
Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM
Keywords: پتانسیل نیروی متوسط; Ab initio; DFT; Transition state; Barrier height; ONIOM; Potential of mean force; EVB; Phosphoryl transfer; Ribozyme; RNA self-cleavage
Lipids on the move: Simulations of membrane pores, domains, stalks and curves
Keywords: پتانسیل نیروی متوسط; AFM; Atomic Force Microscope; AMP; antimicrobial peptide; BAR; Bin/amphiphysin/Rvs; CG; Coarse Grained; DAPC; diarachidonyl-PC; DMPC; dimyristoyl-PC; DMSO; dimethylsulfoxide; DOPC; Dioleoyl-PC; DPD; Dissipative Particle Dynamics; DPPC; Dipalmitoyl-PC; GMO
Study on the mechanism of the BtuF periplasmic-binding protein for vitamin B12
Keywords: پتانسیل نیروی متوسط; Molecular dynamics simulation; Steered molecular dynamics; Potential of mean force; Principal component analysis; BtuF;
Conformational free energy maps for globobiose (α-d-Galp-(1→4)-β-d-Galp) in implicit and explict aqueous solution
Keywords: پتانسیل نیروی متوسط; Globobiose; Digalactoside; Free energy; Disaccharide; Potential of mean force; Galabiose; Distance-dependent dielectric
Using the method of weighted residuals to compute potentials of mean force
Keywords: پتانسیل نیروی متوسط; Potential of mean force; Method of weighted residuals; Free energy; Thermodynamic integration; Histogram methods
A boundary element formulation of protein electrostatics with explicit ions
Keywords: پتانسیل نیروی متوسط; Protein; Electrostatics; Boundary element method; Ionic strength; Explicit ions; Potential of mean force; Computer simulation; Coarse-grained model
Pathway dependence of the efficiency of calculating free energy and entropy of solute-solute association in water
Keywords: پتانسیل نیروی متوسط; Potential of mean force; Free energy; Entropy; Molecular dynamics; Hydrophobic effect; Solvation;
Molecular dynamics simulations of gramicidin A in a lipid bilayer: From structure-function relations to force fields
Keywords: پتانسیل نیروی متوسط; Ion channels; Gramicidin A; Molecular dynamics; Potential of mean force; Free energy differences;
Molecular dynamics - potential of mean force calculations as a tool for understanding ion permeation and selectivity in narrow channels
Keywords: پتانسیل نیروی متوسط; Ion channel; Ion permeation; Ion selectivity; Potential of mean force; Free energy; Molecular dynamics; Gramicidin;
Isostructural solid-solid transitions in binary asymmetrical hard sphere system: Based on solvent-mediated potential
Keywords: پتانسیل نیروی متوسط; Binary hard sphere mixture; Potential of mean force; Density functional theory;
Direct determination of reaction paths and stationary points on potential of mean force surfaces
Keywords: پتانسیل نیروی متوسط; Simulation; Potential of mean force; Minimum energy path; Nudged elastic band;
Interactions between colloidal particles in NaCl aqueous solutions: molecular dynamics simulations with an implicit solvent model
Keywords: پتانسیل نیروی متوسط; Implicit solvent model; molecular dynamics simulation; potential of mean force; colloidal particles; DLVO theory;