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Roux, Benoit

One or more keywords matched the following items that are connected to Roux, Benoit

Item Type	Name
Concept	Computer Simulation
Concept	Molecular Dynamics Simulation
Academic Article	Structure and dynamics of a proton wire: a theoretical study of H+ translocation along the single-file water chain in the gramicidin A channel.
Academic Article	Kinetics of peptide folding: computer simulations of SYPFDV and peptide variants in water.
Academic Article	Influence of the membrane potential on the free energy of an intrinsic protein.
Academic Article	Valence selectivity of the gramicidin channel: a molecular dynamics free energy perturbation study.
Academic Article	Simulation analysis of the retinal conformational equilibrium in dark-adapted bacteriorhodopsin.
Academic Article	Molecular dynamics simulation of melittin in a dimyristoylphosphatidylcholine bilayer membrane.
Academic Article	Dynamic coupling between the SH2 and SH3 domains of c-Src and Hck underlies their inactivation by C-terminal tyrosine phosphorylation.
Academic Article	Ion transport in a model gramicidin channel. Structure and thermodynamics.
Academic Article	Statistical mechanical equilibrium theory of selective ion channels.
Academic Article	A Grand Canonical Monte Carlo-Brownian dynamics algorithm for simulating ion channels.
Academic Article	Molecular dynamics of the KcsA K(+) channel in a bilayer membrane.
Academic Article	Lipid-mediated interactions between intrinsic membrane proteins: dependence on protein size and lipid composition.
Academic Article	Extracellular blockade of K(+) channels by TEA: results from molecular dynamics simulations of the KcsA channel.
Academic Article	Local deformations revealed by dynamics simulations of DNA polymerase Beta with DNA mismatches at the primer terminus.
Academic Article	Ion permeation through a narrow channel: using gramicidin to ascertain all-atom molecular dynamics potential of mean force methodology and biomolecular force fields.
Academic Article	On the importance of atomic fluctuations, protein flexibility, and solvent in ion permeation.
Academic Article	Molecular dynamics - potential of mean force calculations as a tool for understanding ion permeation and selectivity in narrow channels.
Academic Article	CHARMM: the biomolecular simulation program.
Academic Article	Nanosculpting reversed wavelength sensitivity into a photoswitchable iGluR.
Academic Article	Multi-ion distributions in the cytoplasmic domain of inward rectifier potassium channels.
Academic Article	Ion transport in the gramicidin channel: molecular dynamics study of single and double occupancy.
Academic Article	Molecular dynamics simulation of the gramicidin channel in a phospholipid bilayer.
Academic Article	Perspectives on: molecular dynamics and computational methods.
Academic Article	Nano-positioning system for structural analysis of functional homomeric proteins in multiple conformations.
Academic Article	Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study.
Academic Article	Molecular dynamics simulations of ion channels: how far have we gone and where are we heading?
Academic Article	Structure of gramicidin a in a lipid bilayer environment determined using molecular dynamics simulations and solid-state NMR data.
Academic Article	Molecular dynamics simulations of the gramicidin channel.
Academic Article	Configurational distribution of denatured phosphoglycerate kinase.
Academic Article	Protein inclusion in lipid membranes: a theory based on the hypernetted chain integral equation.
Academic Article	The membrane potential and its representation by a constant electric field in computer simulations.
Academic Article	Computational electrophysiology: the molecular dynamics of ion channel permeation and selectivity in atomistic detail.
Academic Article	On the statistical equivalence of restrained-ensemble simulations with the maximum entropy method.
Academic Article	Exploring the ion selectivity properties of a large number of simplified binding site models.
Academic Article	Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field.
Academic Article	Computer simulations of the flexibility of a series of synthetic cyclic peptide analogues.
Academic Article	Restrained-ensemble molecular dynamics simulations based on distance histograms from double electron-electron resonance spectroscopy.
Academic Article	Structure and dynamics of bacteriorhodopsin. Comparison of simulation and experiment.
Academic Article	Dynamics transitions at the outer vestibule of the KcsA potassium channel during gating.
Academic Article	The Solvation Structure of Na(+) and K(+) in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations.
Academic Article	Ion channels and ion selectivity.
Academic Article	Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages.
Academic Article	Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field.
Grant	Polarizable Force Field for Proteins and Lipids
Grant	Beagle-3: A Shared GPU Cluster for Biomolecular Sciences
Grant	Conformational Dynamics of Src-Kinases and Inhibition

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