Ion permeation through a narrow channel: using gramicidin to ascertain all-atom molecular dynamics potential of mean force methodology and biomolecular force fields.
about
Atomistic detailed mechanism and weak cation-conducting activity of HIV-1 Vpu revealed by free energy calculationsConstant electric field simulations of the membrane potential illustrated with simple systems.Modeling and simulation of ion channels.Free-energy profiles for ions in the influenza M2-TMD channelNormal mode analysis of biomolecular structures: functional mechanisms of membrane proteins.Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.Pore dynamics and conductance of RyR1 transmembrane domain.A one-dimensional continuum elastic model for membrane-embedded gramicidin dimer dissociation.Electrostatics of deformable lipid membranes.A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy ProfilesChemical versus mechanical perturbations on the protonation state of arginine in complex lipid membranes: insights from microscopic pKa calculationsPore opening and closing of a pentameric ligand-gated ion channelComparative study of the energetics of ion permeation in Kv1.2 and KcsA potassium channels.Molecular dynamics and brownian dynamics investigation of ion permeation and anesthetic halothane effects on a proton-gated ion channelConvergence and error estimation in free energy calculations using the weighted histogram analysis methodDetermination of membrane-insertion free energies by molecular dynamics simulations.Influence of hydrophobic mismatch on structures and dynamics of gramicidin a and lipid bilayers.Simulating Current-Voltage Relationships for a Narrow Ion Channel Using the Weighted Ensemble Method.Quantification and rationalization of the higher affinity of sodium over potassium to protein surfaces.Proton transport behavior through the influenza A M2 channel: insights from molecular simulation.Single-file water in nanopores.Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fieldsThree-dimensional stress field around a membrane protein: atomistic and coarse-grained simulation analysis of gramicidin A.Molecular dynamics simulations of asymmetric NaCl and KCl solutions separated by phosphatidylcholine bilayers: potential drops and structural changes induced by strong Na+-lipid interactions and finite size effectsComputational Investigation of the Effect of Lipid Membranes on Ion Permeation in Gramicidin A.Efficient Determination of Free Energy Landscapes in Multiple Dimensions from Biased Umbrella Sampling Simulations Using Linear Regression.Distribution and dynamics of adamantanes in a lipid bilayerA computational kinetic model of diffusion for molecular systems.Density-functional theory study of gramicidin A ion channel geometry and electronic propertiesMolecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applicationsFluorescence spectroscopy and molecular dynamics simulations in studies on the mechanism of membrane destabilization by antimicrobial peptides.K(+) and Na(+) conduction in selective and nonselective ion channels via molecular dynamics simulationsUsing stochastic models calibrated from nanosecond nonequilibrium simulations to approximate mesoscale information.The gramicidin channel ion permeation free-energy profile: direct and indirect effects of CHARMM force field improvementsLiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li(+) binding to an amide plane.Atomic-level simulation of current-voltage relationships in single-file ion channels.Molecular simulations of ion channels: a quantum chemist's perspective.Exploring ion permeation energetics in gramicidin A using polarizable charge equilibration force fields.Energetics of double-ion occupancy in the gramicidin A channel.Not only enthalpy: large entropy contribution to ion permeation barriers in single-file channels.
P2860
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P2860
Ion permeation through a narrow channel: using gramicidin to ascertain all-atom molecular dynamics potential of mean force methodology and biomolecular force fields.
description
2006 nî lūn-bûn
@nan
2006 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Ion permeation through a narro ...... and biomolecular force fields.
@ast
Ion permeation through a narro ...... and biomolecular force fields.
@en
Ion permeation through a narro ...... and biomolecular force fields.
@nl
type
label
Ion permeation through a narro ...... and biomolecular force fields.
@ast
Ion permeation through a narro ...... and biomolecular force fields.
@en
Ion permeation through a narro ...... and biomolecular force fields.
@nl
prefLabel
Ion permeation through a narro ...... and biomolecular force fields.
@ast
Ion permeation through a narro ...... and biomolecular force fields.
@en
Ion permeation through a narro ...... and biomolecular force fields.
@nl
P2093
P2860
P1433
P1476
Ion permeation through a narro ...... and biomolecular force fields.
@en
P2093
Benoit Roux
Olaf S Andersen
Toby W Allen
P2860
P304
P356
10.1529/BIOPHYSJ.105.077073
P407
P577
2006-02-24T00:00:00Z