World's Best Scientists 2026 revealed!
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Chemistry
USA
2026

D-Index & Metrics

Chemistry

D-Index
142
Citations
91474
World Ranking
187
National Ranking
89

Research.com Recognitions

  • 2026 - Research.com Chemistry in United States Leader Award
  • 2025 - Research.com Chemistry in United States Leader Award

Overview

Benoît Roux is affiliated with the University of Chicago in the United States. Their research spans multiple areas within biochemistry, genetics, and molecular biology, with a focus on molecular biology, atomic and molecular physics, and optics. Their work has contributed to advancing understanding in protein structure and dynamics, ion channel regulation and function, and spectroscopy and quantum chemical studies.

The scientist's publication record demonstrates consistent contributions across a variety of topics, including:

  • Protein Structure and Dynamics
  • Ion channel regulation and function
  • Spectroscopy and Quantum Chemical Studies
  • Lipid Membrane Structure and Behavior
  • Cardiac electrophysiology and arrhythmias
  • Enzyme Structure and Function
  • Molecular Junctions and Nanostructures

Benoît Roux has published extensively in several key scientific journals, frequently contributing to:

  • The Journal of Physical Chemistry B
  • Biophysical Journal
  • Journal of Chemical Theory and Computation
  • bioRxiv (Cold Spring Harbor Laboratory)
  • The Journal of Chemical Physics

Some of their significant recent papers include:

  • "Scalable molecular dynamics on CPU and GPU architectures with NAMD," 2020, The Journal of Chemical Physics
  • "Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations," 2022, Nature Protocols
  • "CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations," 2020, Journal of Chemical Theory and Computation
  • "Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field," 2020, Journal of Chemical Theory and Computation
  • "Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian," 2020, The Journal of Chemical Physics

The scientist has collaborated frequently with other researchers, including:

  • Christophe Chipot
  • Rong Shen
  • Eduardo Perozo
  • Alexander D. MacKerell
  • Ahmed Rohaim

In addition to journal articles, Benoît Roux has contributed to academic book publications. They have authored titles published by World Scientific and the Centre National de la Recherche Scientifique, including:

  • "Computational Modeling and Simulations of Biomolecular Systems," 2020
  • "Regards étrangers sur les Caraïbes," 2025

Best Publications

  • All-atom empirical potential for molecular modeling and dynamics studies of proteins.

    A. D. MacKerell;D. Bashford;M. Bellott;R. L. Dunbrack

  • CHARMM: the biomolecular simulation program.

    B. R. Brooks;C. L. Brooks;A. D. Mackerell;L. Nilsson

  • Scalable molecular dynamics on CPU and GPU architectures with NAMD.

    James C. Phillips;David J. Hardy;Julio D.C. Maia;John E. Stone

  • The calculation of the potential of mean force using computer simulations

    Benoît Roux

  • Finite representation of an infinite bulk system: Solvent boundary potential for computer simulations

    Dmitrii Beglov;Benoît Roux

  • Implicit solvent models

    Benoı̂t Roux;Thomas Simonson

  • Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations

    Marc Souaille;Benoı̂t Roux

  • Energetics of ion conduction through the K+ channel.

    Simon Bernèche;Benoît Roux;Benoît Roux

  • A simple polarizable model of water based on classical Drude oscillators

    Guillaume Lamoureux;Alexander D. MacKerell;Benoı̂t Roux

  • Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm

    Guillaume Lamoureux;Benoı̂t Roux

  • CHARMM: The Energy Function and Its Parameterization

    Alexander D. MacKerell;Bernard Brooks;Charles L. Brooks;Lennart Nilsson

  • Calculation of absolute protein–ligand binding free energy from computer simulations

    Hyung-June Woo;Benoît Roux

  • A polarizable model of water for molecular dynamics simulations of biomolecules

    Guillaume Lamoureux;Edward Harder;Igor V. Vorobyov;Benoît Roux

  • Control of ion selectivity in potassium channels by electrostatic and dynamic properties of carbonyl ligands

    Sergei Yu Noskov;Simon Bernèche;Benoît Roux

  • Computations of standard binding free energies with molecular dynamics simulations.

    Yuqing Deng;Benoît Roux

  • Continuum solvation model: Computation of electrostatic forces from numerical solutions to the Poisson-Boltzmann equation

    Wonpil Im;Dmitrii Beglov;Benoît Roux

  • An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications.

    Justin A. Lemkul;Jing Huang;Benoît Roux;Alexander D. MacKerell

  • Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields.

    Dmitry Bedrov;Jean-Philip Piquemal;Oleg Borodin;Alexander D. MacKerell

  • An Integral Equation To Describe the Solvation of Polar Molecules in Liquid Water

    Dmitrii Beglov;Benoît Roux

  • The cavity and pore helices in the KcsA K+ channel: electrostatic stabilization of monovalent cations.

    Benoı̂t Roux;Roderick MacKinnon

  • Dynamic Coupling between the SH2 and SH3 Domains of c-Src and Hck Underlies Their Inactivation by C-Terminal Tyrosine Phosphorylation

    Matthew A. Young;Stefania Gonfloni;Stefania Gonfloni;Giulio Superti-Furga;Benoit Roux

  • Biological membranes : a molecular perspective from computation and experiment

    Kenneth M. Merz;Benoît Roux

Frequent Co-Authors

Alexander D. MacKerell
Alexander D. MacKerell University of Maryland, Baltimore
Eduardo Perozo
Eduardo Perozo University of Chicago
Francisco Bezanilla
Francisco Bezanilla University of Chicago
Klaus Schulten
Klaus Schulten University of Illinois at Urbana-Champaign
Sergei Y. Noskov
Sergei Y. Noskov University of Calgary
Wonpil Im
Wonpil Im Lehigh University
Olaf S. Andersen
Olaf S. Andersen Cornell University
Jeremy C. Smith
Jeremy C. Smith University of Tennessee at Knoxville
Christophe Chipot
Christophe Chipot University of Illinois at Urbana-Champaign
Mark A. Lindsay
Mark A. Lindsay University of Bath

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