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Biophysical Journal|July 18, 2006
Absolute binding free energy calculations using molecular dynamics simulations with restraining potentialsJiyao Wang, Yuqing Deng, Benoît RouxJournal of Chemical Theory and Computation|September 28, 2011
Computation of Absolute Hydration and Binding Free Energy with Free Energy Perturbation Distributed Replica-Exchange Molecular Dynamics (FEP/REMD)Wei Jiang, Milan Hodoscek, Benoît RouxJournal of Molecular Biology|May 29, 2004
Electrostatics of ion stabilization in a ClC chloride channel homologue from Escherichia coliJosé D Faraldo-Gómez, Benoît RouxBiophysical Journal|August 5, 2008
Structural refinement of membrane proteins by restrained molecular dynamics and solvent accessibility dataPornthep Sompornpisut, Benoît Roux, Eduardo PerozoJournal of Computational Chemistry|March 8, 2007
Characterization of conformational equilibria through Hamiltonian and temperature replica-exchange simulations: assessing entropic and environmental effectsJosé D Faraldo-Gómez, Benoît RouxThe Journal of Physical Chemistry. A|February 3, 2017
Equivalence of M- and P-Summation in Calculations of Ionic Solvation Free EnergiesThomas Simonson, Gerhard Hummer, Benoît RouxThe Journal of Physical Chemistry. B|June 30, 2025
Binding Free Energy Calculations Based on the Path Collective Variable along a String PathwayAlessia Ghidini, Andrea Cavalli, Benoît RouxElife|August 5, 2016
The selectivity of the Na(+)/K(+)-pump is controlled by binding site protonation and self-correcting occlusionHuan Rui, Pablo Artigas, Benoît RouxJournal of Chemical Theory and Computation|November 5, 2020
Diversity of Long-Lived Intermediates along the Binding Pathway of Imatinib to Abl Kinase Revealed by MD SimulationsFabian Paul, Trayder Thomas, Benoît RouxThe Journal of Physical Chemistry. B|March 15, 2021
Elusive Intermediate State Key in the Conversion of ATP Hydrolysis into Useful Work Driving the Ca2+ Pump SERCAJonathan Thirman, Huan Rui, Benoît RouxPageof 59