2023 - Research.com Chemistry in United States Leader Award
His scientific interests lie mostly in Molecular dynamics, Ion, Chemical physics, Solvation and KcsA potassium channel. His Molecular dynamics research is classified as research in Computational chemistry. As a member of one scientific family, he mostly works in the field of Ion, focusing on Brownian dynamics and, on occasion, Charge density.
His studies deal with areas such as Conductance, Membrane and Analytical chemistry as well as Chemical physics. Benoît Roux has researched Solvation in several fields, including Electrostatics and Boltzmann equation, Thermodynamics. His KcsA potassium channel study integrates concerns from other disciplines, such as Protein structure, Biophysics, Potassium channel and Stereochemistry.
Molecular dynamics, Ion, Chemical physics, Crystallography and Biophysics are his primary areas of study. As part of one scientific family, Benoît Roux deals mainly with the area of Molecular dynamics, narrowing it down to issues related to the Polarizability, and often Force field. His Ion study also includes fields such as
Benoît Roux interconnects Ionic bonding and Gramicidin in the investigation of issues within Chemical physics. His Crystallography research focuses on Lipid bilayer and how it connects with Bilayer. His Solvation research focuses on subjects like Thermodynamics, which are linked to Physical chemistry.
Benoît Roux mostly deals with Molecular dynamics, Biophysics, Chemical physics, Polarizability and Force field. His research in Molecular dynamics intersects with topics in Ion, Membrane, Molecule and KcsA potassium channel. The concepts of his KcsA potassium channel study are interwoven with issues in Crystallography and Gating.
His Biophysics study combines topics from a wide range of disciplines, such as SERCA, Kinase and Phosphorylation. His study on Chemical physics also encompasses disciplines like
His primary areas of study are Molecular dynamics, Force field, Chemical physics, Molecule and Statistical physics. His work deals with themes such as Ion, Crystallography, Biophysics and KcsA potassium channel, which intersect with Molecular dynamics. His Ion research includes themes of Cationic polymerization and Macromolecule.
His Force field research includes elements of Canonical ensemble, Ab initio, Polarizability and Organic molecules. Benoît Roux has included themes like Isotropy, Computational chemistry and Liquid crystal in his Molecule study. His Statistical physics research incorporates themes from Theoretical computer science, Potential of mean force, Binding free energy and Reproducibility.
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All-atom empirical potential for molecular modeling and dynamics studies of proteins.
A. D. MacKerell;D. Bashford;M. Bellott;R. L. Dunbrack.
Journal of Physical Chemistry B (1998)
CHARMM: the biomolecular simulation program.
B. R. Brooks;C. L. Brooks;A. D. Mackerell;L. Nilsson.
Journal of Computational Chemistry (2009)
The calculation of the potential of mean force using computer simulations
Computer Physics Communications (1995)
Implicit solvent models
Benoı̂t Roux;Thomas Simonson.
Biophysical Chemistry (1999)
Finite representation of an infinite bulk system: Solvent boundary potential for computer simulations
Dmitrii Beglov;Benoît Roux.
Journal of Chemical Physics (1994)
Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations
Marc Souaille;Benoı̂t Roux.
Computer Physics Communications (2001)
Energetics of ion conduction through the K+ channel.
Simon Bernèche;Benoît Roux;Benoît Roux.
CHARMM: The Energy Function and Its Parameterization
Alexander D. MacKerell;Bernard Brooks;Charles L. Brooks;Lennart Nilsson.
Encyclopedia of Computational Chemistry (2002)
A simple polarizable model of water based on classical Drude oscillators
Guillaume Lamoureux;Alexander D. MacKerell;Benoı̂t Roux.
Journal of Chemical Physics (2003)
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm
Guillaume Lamoureux;Benoı̂t Roux.
Journal of Chemical Physics (2003)
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