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Tyrosine Kinase Activation and Conformational Flexibility: Lessons from Src-Family Tyrosine Kinases.The selectivity of the Na(+)/K(+)-pump is controlled by binding site protonation and self-correcting occlusion.Machine Learning Force Field Parameters from Ab Initio Data.Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic LipidsProbing the Effects of Gating on the Ion Occupancy of the K+ Channel Selectivity Filter Using Two-Dimensional Infrared SpectroscopyAtomic mutagenesis in ion channels with engineered stoichiometryWater Flux Induced Reorientation of Liquid Crystals.New Coarse Variables for the Accurate Determination of Standard Binding Free Energies.Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems.Graph-Theoretic Analysis of Monomethyl Phosphate Clustering in Ionic Solutions.Optimized Lennard-Jones Parameters for Drug-Like Small Molecules.Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models.Reproducibility of Free Energy Calculations Across Different Molecular Simulation SoftwareAmphiphile Induced Phase Transition of Liquid Crystals at Aqueous InterfacesH, N, and C resonance assignments of the intrinsically disordered SH4 and Unique domains of HckReduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic AxisClassical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with MgMolecular Dynamics of Ion Conduction Through the Selectivity Filter of the NavAb Sodium ChannelPolarizable Force Field for Molecular Ions Based on the Classical Drude OscillatorCorrection to "Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg"String Method for Protein-Protein Binding Free-Energy CalculationsRapid constriction of the selectivity filter underlies C-type inactivation in the KcsA potassium channelCalculating the Effect of Membrane Thickness on the Lifetime of the Gramicidin A Channel: A LandmarkA generalized linear response framework for expanded ensemble and replica exchange simulationsCrystal Structure and Conformational Dynamics of Pyrococcus furiosus Prolyl OligopeptidaseMolecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force FieldsComputing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMDIdentification of Druggable Kinase Target Conformations Using Markov Model Metastable States Analysis of apo-AblCorrection to Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems
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P50
description
researcher
@en
wetenschapper
@nl
name
Benoît Roux
@en
Benoît Roux
@nl
type
label
Benoît Roux
@en
Benoît Roux
@nl
prefLabel
Benoît Roux
@en
Benoît Roux
@nl
P31
P496
0000-0002-5254-2712