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Roux, Benoit

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

Item Type	Name
Concept	Communicable Diseases
Concept	Molecular Dynamics Simulation
Academic Article	The binding site of sodium in the gramicidin A channel: comparison of molecular dynamics with solid-state NMR data.
Academic Article	Structure, energetics, and dynamics of lipid-protein interactions: A molecular dynamics study of the gramicidin A channel in a DMPC bilayer.
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	Valence selectivity of the gramicidin channel: a molecular dynamics free energy perturbation study.
Academic Article	Structure and dynamics of an amphiphilic peptide in a lipid bilayer: a molecular dynamics study.
Academic Article	Molecular dynamics simulation of melittin in a dimyristoylphosphatidylcholine bilayer membrane.
Academic Article	A Grand Canonical Monte Carlo-Brownian dynamics algorithm for simulating ion channels.
Academic Article	A combined molecular dynamics and diffusion model of single proton conduction through gramicidin.
Academic Article	Molecular dynamics of the KcsA K(+) channel in a bilayer membrane.
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	Molecular dynamics - potential of mean force calculations as a tool for understanding ion permeation and selectivity in narrow channels.
Academic Article	Using Markov models to simulate electron spin resonance spectra from molecular dynamics trajectories.
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	A molecular dynamics study of gating in dioxolane-linked gramicidin A channels.
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	Structural dynamics of the magnesium-bound conformation of CorA in a lipid bilayer.
Academic Article	Molecular dynamics simulations of the gramicidin channel.
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	Molecular dynamics study of calbindin D9k in the apo and singly and doubly calcium-loaded states.
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	Virtual high-throughput ligand screening.
Academic Article	All-atom empirical potential for molecular modeling and dynamics studies of proteins.
Academic Article	The Solvation Structure of Na(+) and K(+) in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations.
Academic Article	Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications.
Academic Article	Ion channels and ion selectivity.
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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infectious disease
dynamics