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The Journal of Physical Chemistry. B|October 14, 2010
Energetics of double-ion occupancy in the gramicidin A channelYuhui Li, Olaf S Andersen, Benoît RouxNature|October 16, 2004
Control of ion selectivity in potassium channels by electrostatic and dynamic properties of carbonyl ligandsSergei Yu Noskov, Simon Bernèche, Benoît RouxJournal of Chemical Theory and Computation|November 24, 2015
Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM SimulationsBogdan Lev, Benoît Roux, Sergei Yu NoskovThe Journal of Physical Chemistry. B|April 17, 2008
Parametrization, molecular dynamics simulation, and calculation of electron spin resonance spectra of a nitroxide spin label on a polyalanine alpha-helixDeniz Sezer, Jack H Freed, Benoît RouxJournal of Chemical Theory and Computation|May 29, 2020
pKa Calculations with the Polarizable Drude Force Field and Poisson-Boltzmann Solvation ModelAlexey Aleksandrov, Benoît Roux, Alexander D MacKerellBiophysical Journal|September 30, 2004
Ion permeation through the alpha-hemolysin channel: theoretical studies based on Brownian dynamics and Poisson-Nernst-Plank electrodiffusion theorySergei Yu Noskov, Wonpil Im, Benoît RouxJournal of Chemical Theory and Computation|June 25, 2013
Standard binding free energies from computer simulations: What is the best strategy?James C Gumbart, Benoît Roux, Christophe ChipotProceedings of the National Academy of Sciences of the United States of America|February 20, 2009
Mapping the conformational transition in Src activation by cumulating the information from multiple molecular dynamics trajectoriesSichun Yang, Nilesh K Banavali, Benoît RouxJournal of Chemical Theory and Computation|November 2, 2013
Efficient determination of protein-protein standard binding free energies from first principlesJames C Gumbart, Benoît Roux, Christophe ChipotJournal of Molecular Biology|November 22, 2005
Molecular dynamics simulations of the influenza hemagglutinin fusion peptide in micelles and bilayers: conformational analysis of peptide and lipidsPatrick Lagüe, Benoît Roux, Richard W PastorPageof 33