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Journal of Chemical Theory and Computation|October 9, 2019
String Method for Protein-Protein Binding Free-Energy CalculationsDonghyuk Suh, Sunhwan Jo, Wei Jiang, et al.Proceedings of the National Academy of Sciences of the United States of America|March 9, 2010
The activated state of a sodium channel voltage sensor in a membrane environmentSudha Chakrapani, Pornthep Sompornpisut, Pathumwadee Intharathep, et al.Journal of Chemical Information and Modeling|March 28, 2024
Computational Investigation of the Covalent Inhibition Mechanism of Bruton's Tyrosine Kinase by IbrutinibAngela M Barragan, Kyle Ghaby, Matthew P Pond, et al.Plos Computational Biology|March 4, 2014
Escherichia coli peptidoglycan structure and mechanics as predicted by atomic-scale simulationsJames C Gumbart, Morgan Beeby, Grant J Jensen, et al.Molecular Microbiology|April 23, 2013
Architecture and assembly of the Gram-positive cell wallMorgan Beeby, James C Gumbart, Benoît Roux, et al.The Journal of General Physiology|October 2, 2013
Molecular dynamics simulations of membrane proteins under asymmetric ionic concentrationsFatemeh Khalili-Araghi, Brigitte Ziervogel, James C Gumbart, et al.The Journal of Physical Chemistry. B|July 14, 2016
Leveraging the Information from Markov State Models To Improve the Convergence of Umbrella Sampling SimulationsSunhwan Jo, Donghyuk Suh, Ziwei He, et al.Proceedings of the National Academy of Sciences of the United States of America|May 3, 2012
Structural basis of a protein partner switch that regulates the general stress response of α-proteobacteriaJulien Herrou, Grant Rotskoff, Yun Luo, et al.Journal of Computational Chemistry|May 9, 2018
Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation modelAlexey Aleksandrov, Fang-Yu Lin, Benoît Roux, et al.Nature Communications|February 15, 2024
Dynamics of activation in the voltage-sensing domain of Ciona intestinalis phosphatase Ci-VSPSpencer C Guo, Rong Shen, Benoît Roux, et al.Pageof 33