Benoît Roux

University of Chicago

United States

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Articles (21)

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2025

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2022

Collaborators (5)

Prithviraj Nandigrami

University of Chicago

UNITED STATES

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Alex MacKerell

Grollman Glick Professor

University of Maryland School of Pharmacy

UNITED STATES

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Emad Tajkhorshid

Professor of Biochemistry, Chemistry, Biophysics, Bioengineering, and Computational Science and Engineering

University of Illinois at Urbana-Champaign

UNITED STATES

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Alberto Megías Fernández

Universidad de Extremadura

SPAIN

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Francisco Bezanilla

Professor

University of Chicago

UNITED STATES

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Benoît Roux

Research Interests

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Articles (21)

Iterative variational learning of committor-consistent transition pathways using artificial neural networks

Multistate Kinetic Model of the Sodium–Potassium ATPase

Kinetic Modeling of Covalent Inhibition: Effects of Rapidly Fluctuating Intermediate States

Simulating Biomolecules with the Variable Protonation State: A Tutorial for Constant-pH Molecular Dynamics in NAMD

Membrane Permeability of Sucrose Calculated from Equilibrium Time-Correlation Functions Using Molecular Dynamics Simulations with Enhanced Sampling

Binding Free Energy Calculations Based on the Path Collective Variable along a String Pathway

The String Method with Swarms of Trajectories: A Tutorial for Free-Energy Calculations Along a Zero-Drift Pathway

How is Membrane Permeation of Small Ionizable Molecules Affected by Protonation Kinetics?

Isoleucine gate blocks K+ conduction in C-type inactivation

Editorial Guidelines for Computational Studies of Ligand Binding Using MM/PBSA and MM/GBSA Approximations Wisely

Hybrid neMD/MC lipid swapping algorithm to equilibrate membrane simulation with thermodynamic reservoir

Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids

Simulating the Voltage-Dependent Fluorescence of Di-8-ANEPPS in a Lipid Membrane

Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine Learning

The emergence of protein dynamics simulations: how computational statistical mechanics met biochemistry

Mechanism of voltage gating in the voltage-sensing phosphatase Ci-VSP

Committor-Consistent Variational String Method

Computational Assessment of Protein–Protein Binding Specificity within a Family of Synaptic Surface Receptors

Galvani Offset Potential and Constant-pH Simulations of Membrane Proteins

Hazardous Shortcuts in Standard Binding Free Energy Calculations

Transition rate theory, spectral analysis, and reactive paths

Collaborators (5)

Prithviraj Nandigrami

Alex MacKerell

Emad Tajkhorshid

Alberto Megías Fernández

Francisco Bezanilla

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