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The Journal of Physical Chemistry. B|January 1, 2010
Ion selectivity of alpha-hemolysin with a beta-cyclodextrin adapter. I. Single ion potential of mean force and diffusion coefficientYun Luo, Bernhard Egwolf, D Eric Walters, et al.Proceedings of the National Academy of Sciences of the United States of America|May 2, 2007
Two atomic constraints unambiguously position the S4 segment relative to S1 and S2 segments in the closed state of Shaker K channelFabiana V Campos, Baron Chanda, Benoît Roux, et al.Proceedings of the National Academy of Sciences of the United States of America|January 16, 2013
Explaining why Gleevec is a specific and potent inhibitor of Abl kinaseYen-Lin Lin, Yilin Meng, Wei Jiang, et al.Journal of the American Chemical Society|October 11, 2013
A structural study of ion permeation in OmpF porin from anomalous X-ray diffraction and molecular dynamics simulationsBalasundaresan Dhakshnamoorthy, Brigitte K Ziervogel, Lydia Blachowicz, et al.The Journal of Physical Chemistry. B|August 4, 2025
Simulating Biomolecules with the Variable Protonation State: A Tutorial for Constant-pH Molecular Dynamics in NAMDSarah Moe, Brian K Radak, Christophe Chipot, et al.Biophysical Journal|May 6, 2009
Force field bias in protein folding simulationsPeter L Freddolino, Sanghyun Park, Benoît Roux, et al.Nature Communications|March 4, 2014
Activation pathway of Src kinase reveals intermediate states as targets for drug designDiwakar Shukla, Yilin Meng, Benoît Roux, et al.Journal of Chemical Information and Modeling|January 25, 2024
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning ApproachesEmma Goulard Coderc de Lacam, Benoît Roux, Christophe ChipotJournal of the American Chemical Society|September 23, 2014
Computational study of Gleevec and G6G reveals molecular determinants of kinase inhibitor selectivityYen-Lin Lin, Yilin Meng, Lei Huang, et al.The Journal of Chemical Physics|September 23, 2020
Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended LagrangianChetan Rupakheti, Guillaume Lamoureux, Alexander D MacKerell, et al.Pageof 33