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Journal of the American Chemical Society|January 10, 2013
Reconciling the roles of kinetic and thermodynamic factors in membrane-protein insertionJames C Gumbart, Ivan Teo, Benoît Roux, et al.Journal of Chemical Theory and Computation|November 21, 2015
An Overview of Electrostatic Free Energy Computations for Solutions and ProteinsYen-Lin Lin, Alexey Aleksandrov, Thomas Simonson, et al.The Journal of Chemical Physics|April 10, 2009
Simulated x-ray scattering of protein solutions using explicit-solvent modelsSanghyun Park, Jaydeep P Bardhan, Benoît Roux, et al.The Journal of Physical Chemistry. B|February 12, 2010
Ion selectivity of alpha-hemolysin with beta-cyclodextrin adapter. II. Multi-ion effects studied with grand canonical Monte Carlo/Brownian dynamics simulationsBernhard Egwolf, Yun Luo, D Eric Walters, et al.The Journal of Physical Chemistry. A|July 4, 2018
Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2Francesco Villa, Alexander D MacKerell, Benoît Roux, et al.Biochimica Et Biophysica Acta|October 18, 2011
Constant electric field simulations of the membrane potential illustrated with simple systemsJames Gumbart, Fatemeh Khalili-Araghi, Marcos Sotomayor, et al.The Journal of Chemical Physics|January 8, 2018
Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics-Monte Carlo propagatorDonghyuk Suh, Brian K Radak, Christophe Chipot, et al.The Journal of Physical Chemistry. B|January 25, 2021
Molecular Dynamics Simulations Based on Polarizable Models Show that Ion Permeation Interconverts between Different Mechanisms as a Function of Membrane ThicknessPeiran Chen, Igor Vorobyov, Benoît Roux, et al.Biophysical Journal|February 21, 2012
Molecular dynamics investigation of the ω-current in the Kv1.2 voltage sensor domainsFatemeh Khalili-Araghi, Emad Tajkhorshid, Benoît Roux, et al.Nature Structural & Molecular Biology|September 13, 2011
Protonation of key acidic residues is critical for the K⁺-selectivity of the Na/K pumpHaibo Yu, Ian M Ratheal, Pablo Artigas, et al.Pageof 33