Benoît Roux
Orcid: 0000-0002-5254-2712
According to our database1,
Benoît Roux
authored at least 26 papers
between 1995 and 2024.
Collaborative distances:
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Bibliography
2024
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches.
J. Chem. Inf. Model., 2024
2021
WorldScientific, ISBN: 9789811232770, 2021
2020
CHARMM-GUI DEER facilitator for spin-pair distance distribution calculations and preparation of restrained-ensemble molecular dynamics simulations.
J. Comput. Chem., 2020
J. Comput. Chem., 2020
2019
Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD.
J. Chem. Inf. Model., 2019
2018
J. Chem. Inf. Model., 2018
Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model.
J. Comput. Chem., 2018
2017
2015
Structural Refinement of Proteins by Restrained Molecular Dynamics Simulations with Non-interacting Molecular Fragments.
PLoS Comput. Biol., 2015
Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator model.
J. Comput. Chem., 2015
2014
<i>Escherichia coli</i> Peptidoglycan Structure and Mechanics as Predicted by Atomic-Scale Simulations.
PLoS Comput. Biol., 2014
Exploring the Conformational Transitions of Biomolecular Systems Using a Simple Two-State Anisotropic Network Model.
PLoS Comput. Biol., 2014
Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD.
Comput. Phys. Commun., 2014
2013
CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application.
J. Chem. Inf. Model., 2013
2012
Web interface for brownian dynamics simulation of ion transport and its applications to beta-barrel pores.
J. Comput. Chem., 2012
Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment, 2012
2010
Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions.
J. Comput. Chem., 2010
2009
2008
PLoS Comput. Biol., 2008
Nucleic Acids Res., 2008
2007
Characterization of conformational equilibria through Hamiltonian and temperature replica-exchange simulations: Assessing entropic and environmental effects.
J. Comput. Chem., 2007
1999
Efficient calculation of two-dimensional adiabatic and free energy maps: Application to the isomerization of the C13C14 and C15N16 bonds in the retinal of bacteriorhodopsin.
J. Comput. Chem., 1999
Application of a Stochastic Path Integral Approach to the Computations of an Optimal Path and Ensembles of Trajectories.
Proceedings of the Computational Molecular Dynamics: Challenges, Methods, Ideas, 1999
1997
Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics.
J. Chem. Inf. Comput. Sci., 1997
A potential function for computer simulation studies of proton transfer in acetylacetone.
J. Comput. Chem., 1997
1995
J. Comput. Chem., 1995