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One or more keywords matched the following items that are connected to Roux, Benoit
Item TypeName
Concept Models, Chemical
Concept Models, Structural
Concept Models, Molecular
Concept Models, Genetic
Concept Models, Theoretical
Concept Models, Statistical
Concept Models, Biological
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 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 The cavity and pore helices in the KcsA K+ channel: electrostatic stabilization of monovalent cations.
Academic Article Simulation analysis of the retinal conformational equilibrium in dark-adapted bacteriorhodopsin.
Academic Article Structure and dynamics of an amphiphilic peptide in a lipid bilayer: a molecular dynamics study.
Academic Article High-resolution polypeptide structure in a lamellar phase lipid environment from solid state NMR derived orientational constraints.
Academic Article Lipid-mediated interactions between intrinsic membrane proteins: a theoretical study based on integral equations.
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 Free energy profiles for H+ conduction along hydrogen-bonded chains of water molecules.
Academic Article Energetics of ion conduction through the K+ channel.
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 Anchoring of a monotopic membrane protein: the binding of prostaglandin H2 synthase-1 to the surface of a phospholipid bilayer.
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 Cysteine mutagenesis and computer modeling of the S6 region of an intermediate conductance IKCa channel.
Academic Article Extracellular blockade of K(+) channels by TEA: results from molecular dynamics simulations of the KcsA channel.
Academic Article Framework model for single proton conduction through gramicidin.
Academic Article What can be deduced about the structure of Shaker from available data?
Academic Article Local deformations revealed by dynamics simulations of DNA polymerase Beta with DNA mismatches at the primer terminus.
Academic Article Atomic proximity between S4 segment and pore domain in Shaker potassium channels.
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 A general solution to the time interval omission problem applied to single channel analysis.
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 Using Markov models to simulate electron spin resonance spectra from molecular dynamics trajectories.
Academic Article The normal modes of the gramicidin-A dimer channel.
Academic Article Ion transport in the gramicidin channel: molecular dynamics study of single and double occupancy.
Academic Article Functional interactions in bacteriorhodopsin: a theoretical analysis of retinal hydrogen bonding with water.
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 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 Imaging the electrostatic potential of transmembrane channels: atomic probe microscopy of OmpF porin.
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 Ouabain binding site in a functioning Na+/K+ ATPase.
Academic Article Molecular dynamics simulations of the gramicidin channel.
Academic Article Epitope of OSCP oligomycin sensitivity conferring protein exposed at the surface of the mitochondrial ATPase-ATPsynthase complex.
Academic Article Fine mapping of neutralization epitopes on duck hepatitis B virus (DHBV) pre-S protein using monoclonal antibodies and overlapping peptides.
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 Small-angle neutron scattering by a strongly denatured protein: analysis using random polymer theory.
Academic Article Theories of ion permeation: a chaser.
Academic Article Implicit solvent models.
Academic Article The membrane potential and its representation by a constant electric field in computer simulations.
Academic Article Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theory.
Academic Article Ion binding sites and their representations by reduced models.
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 Molecular dynamics study of calbindin D9k in the apo and singly and doubly calcium-loaded states.
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 Using multiscale preconditioning to accelerate the convergence of iterative molecular calculations.
Academic Article All-atom empirical potential for molecular modeling and dynamics studies of proteins.
Academic Article Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability. Theory and applications.
Academic Article Ion channels and ion selectivity.
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
Grant High Performance Computer System for Molecular Modeling
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