Benoı T Roux (Benoit Roux, Benoît Roux)

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 94

Top Topics

Machine Learning

Tyrosine Kinase

Crystal Structure

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. B

Journal of chemical information and modeling

Nature communications

This page only lists publications with an associated author ORCID identifier.

Publications

Spencer C Guo, Rong Shen, Benoı T Roux, Aaron R Dinner
Dynamics of activation in the voltage-sensing domain of Ciona intestinalis phosphatase Ci-VSP. Nature communications 15 (1) (2024)
Emma Goulard Coderc de Lacam, Benoı T Roux, Christophe J Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of chemical information and modeling 64 (3) (2024)
Jonathan Harris, Christophe J Chipot, Benoı T Roux
Statistical Mechanical Theories of Membrane Permeability. The journal of physical chemistry. B (2024)
Jonathan Harris, Christophe J Chipot, Benoı T Roux
How is Membrane Permeation of Small Ionizable Molecules Affected by Protonation Kinetics? The journal of physical chemistry. B 128 (3) (2024)
Angela M Barragan, Kyle Ghaby, Matthew P Pond, Benoı T Roux
Computational Investigation of the Covalent Inhibition Mechanism of Bruton's Tyrosine Kinase by Ibrutinib. Journal of chemical information and modeling 64 (8) (2024)
Spencer C Guo, Rong Shen, Benoı T Roux, Aaron R Dinner
Dynamics of activation in the voltage-sensing domain of Ciona intestinalis phosphatase Ci-VSP. Nature communications 15 (1) (2024)
Spencer C Guo, Rong Shen, Benoı T Roux, Aaron R Dinner
Dynamics of activation in the voltage-sensing domain of Ciona intestinalis phosphatase Ci-VSP. Nature communications 15 (1) (2024)
Florence Szczepaniak, Francois Dehez, Benoı T Roux
Configurational Sampling of All-Atom Solvated Membranes Using Hybrid Nonequilibrium Molecular Dynamics Monte Carlo Simulations. The journal of physical chemistry letters (2024)
Emma Goulard Coderc de Lacam, Benoı T Roux, Christophe J Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of chemical information and modeling 64 (3) (2024)
Nishadh Rathod, Mary Joanne Lemieux, Christophe J Chipot, Benoı T Roux, Howard S Young
Probing the formation of a hetero-dimeric membrane transport complex with dual in vitro and in silico mutagenesis. Chemical science (2024)
Florence Szczepaniak, Francois Dehez, Benoı T Roux
Configurational Sampling of All-Atom Solvated Membranes Using Hybrid Nonequilibrium Molecular Dynamics Monte Carlo Simulations. The journal of physical chemistry letters 15 (14) (2024)
Angela M Barragan, Kyle Ghaby, Matthew P Pond, Benoı T Roux
Computational Investigation of the Covalent Inhibition Mechanism of Bruton's Tyrosine Kinase by Ibrutinib. Journal of chemical information and modeling 64 (8) (2024)
Angela M Barragan, Kyle Ghaby, Matthew P Pond, Benoı T Roux
Computational Investigation of the Covalent Inhibition Mechanism of Bruton's Tyrosine Kinase by Ibrutinib. Journal of chemical information and modeling 64 (8) (2024)
Angela M Barragan, Kyle Ghaby, Matthew P Pond, Benoı T Roux
Computational Investigation of the Covalent Inhibition Mechanism of Bruton's Tyrosine Kinase by Ibrutinib. Journal of chemical information and modeling 64 (8) (2024)
Emma Goulard Coderc de Lacam, Benoı T Roux, Christophe J Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of chemical information and modeling (2024)
Angela M Barragan, Kyle Ghaby, Matthew P Pond, Benoı T Roux
Computational Investigation of the Covalent Inhibition Mechanism of Bruton's Tyrosine Kinase by Ibrutinib. Journal of chemical information and modeling (2024)
Emma Goulard Coderc de Lacam, Benoı T Roux, Christophe J Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of chemical information and modeling 64 (3) (2024)
Nishadh Rathod, Mary Joanne Lemieux, Christophe J Chipot, Benoı T Roux, Howard S Young
Probing the formation of a hetero-dimeric membrane transport complex with dual in vitro and in silico mutagenesis. Chemical science (2024)
Emma Goulard Coderc de Lacam, Benoı T Roux, Christophe J Chipot
Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches. Journal of chemical information and modeling 64 (3) (2024)
Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Matthias Buck, Joshua Buckner, Amedeo Caflisch, Hao-Ting Chang, Xi Cheng, Yeol Kyo Choi, Jhih-Wei Chu, Michael F Crowley, Qiang Cui, Ana Damjanovic, Yuqing Deng, Michael Devereux, Xinqiang Ding, Michael F Feig, Jiali Gao, David R Glowacki, James E Gonzales, Mehdi Bagerhi Hamaneh, Edward D Harder, Ryan L Hayes, Jing Huang, Yandong Huang, Phillip S Hudson, Wonpil Im, Shahidul M Islam, Wei Jiang, Michael R Jones, Silvan Käser, Fiona L Kearns, Nathan R Kern, Jeffery B Klauda, Themis Lazaridis, Jinhyuk Lee, Justin A Lemkul, Xiaorong Liu, Yun Lyna Luo, Alexander D MacKerell, Dan Thomas Major, Markus Meuwly, Kwangho Nam, Lennart Nilsson, Victor Ovchinnikov, Emanuele Paci, Soohyung Park, Richard W Pastor, Amanda R Pittman, Carol Beth Post, Samarjeet Prasad, Jingzhi Pu, John Z H Zhang, Thenmalarchelvi Rathinavelan, Daniel R Roe, Benoı T Roux, Christopher N Rowley, Jana Shen, Andrew C Simmonett, Alexander J Sodt, Kai Töpfer, Meenu Upadhyay, Arjan van der Vaart, Luis Itza Vazquez-Salazar, Richard M Venable, Luke C Warrensford, H Lee Woodcock, Yujin Wu, Charles L Brooks Iii, Bernard R Brooks, Martin Karplus
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The journal of physical chemistry. B (2024)
Jonathan Harris, Christophe J Chipot, Benoı T Roux
How is Membrane Permeation of Small Ionizable Molecules Affected by Protonation Kinetics? The journal of physical chemistry. B 128 (3) (2024)
Angela M Barragan, Kyle Ghaby, Matthew P Pond, Benoı T Roux
Computational Investigation of the Covalent Inhibition Mechanism of Bruton's Tyrosine Kinase by Ibrutinib. Journal of chemical information and modeling 64 (8) (2024)
Spencer C Guo, Rong Shen, Benoı T Roux, Aaron R Dinner
Dynamics of activation in the voltage-sensing domain of Ciona intestinalis phosphatase Ci-VSP. Nature communications 15 (1) (2024)
Jonathan Harris, Christophe J Chipot, Benoı T Roux
How is Membrane Permeation of Small Ionizable Molecules Affected by Protonation Kinetics? The journal of physical chemistry. B (2024)
Nishadh Rathod, Mary Joanne Lemieux, Christophe J Chipot, Benoı T Roux, Howard S Young
Probing the formation of a hetero-dimeric membrane transport complex with dual in vitro and in silico mutagenesis. Chemical science (2024)
Rachael Youngworth, Benoı T Roux
Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities. The journal of physical chemistry. B 128 (1) (2023)
Marharyta Blazhynska, James C Gumbart, Haochuan Chen, Emad Tajkhorshid, Benoı T Roux, Christophe J Chipot
A Rigorous Framework for Calculating Protein-Protein Binding Affinities in Membranes. Journal of chemical theory and computation (2023)
Rong Shen, Benoı T Roux, Eduardo Perozo
Anionic omega currents from single countercharge mutants in the voltage-sensing domain of Ci-VSP. The Journal of general physiology 156 (1) (2023)
Rachael Youngworth, Benoı T Roux
Simulating the Fluorescence of Di-8-ANEPPS in Solvents of Different Polarity. The journal of physical chemistry. B (2023)
Rachael Youngworth, Benoı T Roux
Simulating the Fluorescence of Di-8-ANEPPS in Solvents of Different Polarity. The journal of physical chemistry. B 128 (1) (2023)
Rachael Youngworth, Benoı T Roux
Simulating the Fluorescence of the Locally Excited State of DMABN in Solvents of Different Polarities. The journal of physical chemistry. B (2023)
Yalun Yu, Richard M Venable, Jonathan Thirman, Payal Chatterjee, Anmol Kumar, Richard W Pastor, Benoı T Roux, Alexander D MacKerell, Jeffery B Klauda
Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids. Journal of chemical theory and computation (2023)
Rachael Youngworth, Benoı T Roux
Simulating the Voltage-Dependent Fluorescence of Di-8-ANEPPS in a Lipid Membrane. The journal of physical chemistry letters (2023)
Haochuan Chen, Benoı T Roux, Christophe J Chipot
Discovering Reaction Pathways, Slow Variables, and Committor Probabilities with Machine Learning. Journal of chemical theory and computation (2023)
Pablo Artigas, Dylan J Meyer, Victoria C Young, Kerri Spontarelli, Jessica Eastman, Evan Strandquist, Huan Rui, Benoı T Roux, Matthew A Birk, Hanayo Nakanishi, Kazuhiro Abe, Craig Gatto
A Na pump with reduced stoichiometry is up-regulated by brine shrimp in extreme salinities. Proceedings of the National Academy of Sciences of the United States of America 120 (52) (2023)
Ahmed Rohaim, Bram J A Vermeulen, Jing Li, Felix Kümmerer, Federico Napoli, Lydia Blachowicz, Joao Medeiros-Silva, Benoı T Roux, Markus H Weingarth
A distinct mechanism of C-type inactivation in the Kv-like KcsA mutant E71V. Nature communications 13 (1) (2022)
Ziwei He, Christophe J Chipot, Benoı T Roux
Committor-Consistent Variational String Method. The journal of physical chemistry letters 13 (40) (2022)
Yasmine S Zubi, Kosuke Seki, Ying Li, Andrew C Hunt, Bingqing Liu, Benoı T Roux, Michael C Jewett, Jared C Lewis
Metal-responsive regulation of enzyme catalysis using genetically encoded chemical switches. Nature communications 13 (1) (2022)
Ahmed Rohaim, Tomasz Slezak, Young Hoon Koh, Lydia Blachowicz, Anthony A Kossiakoff, Benoı T Roux
Engineering of a synthetic antibody fragment for structural and functional studies of K+ channels. The Journal of general physiology 154 (4) (2022)
Marharyta Blazhynska, Emma Goulard Coderc de Lacam, Haochuan Chen, Benoı T Roux, Christophe J Chipot
Hazardous Shortcuts in Standard Binding Free Energy Calculations. The journal of physical chemistry letters 13 (27) (2022)
Olivier Bignucolo, Christophe J Chipot, Stephan Kellenberger, Benoı T Roux
Galvani Offset Potential and Constant-pH Simulations of Membrane Proteins. The journal of physical chemistry. B 126 (36) (2022)
Haochuan Chen, Dylan Ogden, Shashank Pant, Wensheng Cai, Emad Tajkhorshid, Mahmoud Moradi, Benoı T Roux, Christophe J Chipot
A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls. Journal of chemical theory and computation 18 (3) (2022)
Rong Shen, Yilin Meng, Benoı T Roux, Eduardo Perozo
Mechanism of voltage gating in the voltage-sensing phosphatase Ci-VSP. Proceedings of the National Academy of Sciences of the United States of America 119 (44) (2022)
Prithviraj Nandigrami, Florence Szczepaniak, Christopher T Boughter, Francois Dehez, Christophe J Chipot, Benoı T Roux
Computational Assessment of Protein-Protein Binding Specificity within a Family of Synaptic Surface Receptors. The journal of physical chemistry. B 126 (39) (2022)
Nabil F Faruk, Xiangda Peng, Karl F Freed, Benoı T Roux, Tobin R Sosnick
Challenges and Advantages of Accounting for Backbone Flexibility in Prediction of Protein-Protein Complexes. Journal of chemical theory and computation 18 (3) (2022)
Shengwang Zhou, Peng He, Sonali Dhindwal, Valerie L Grum-Tokars, Ying Li, Kelly Parker, Justin A Modica, Reiner Bleher, Roberto Dos Reis, Joshua Zuchniarz, Vinayak P Dravid, Gregory A Voth, Benoı T Roux, Milan Mrksich
Synthesis, Characterization, and Simulation of Four-Armed Megamolecules. Biomacromolecules 22 (6) (2021)
Pavel Jungwirth, Edward J Maginn, Benoı T Roux, Friederike Schmid, Joan-Emma Shea
Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry B. The journal of physical chemistry. B 124 (25) (2021)
Chetan R Rupakheti, Alexander D MacKerell, Benoı T Roux
Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field. Journal of chemical theory and computation 17 (11) (2021)
Yu Seby Chen, Guennadi Kozlov, Brandon E Moeller, Ahmed Rohaim, Rayan Fakih, Benoı T Roux, John E Burke, Kalle Gehring
Crystal structure of an archaeal CorB magnesium transporter. Nature communications 12 (1) (2021)
Benoı T Roux
Virtual Issue on Ion Channels and Ion Permeation. The journal of physical chemistry. B 125 (28) (2021)
Benoı T Roux
String Method with Swarms-of-Trajectories, Mean Drifts, Lag Time, and Committor. The journal of physical chemistry. A 125 (34) (2021)
Jing Li, Rong Shen, Bharat G Reddy, Eduardo Perozo, Benoı T Roux
Mechanism of C-type inactivation in the hERG potassium channel. Science advances 7 (5) (2021)
Peiran Chen, Igor Vorobyov, Benoı T Roux, Toby W Allen
Molecular Dynamics Simulations Based on Polarizable Models Show that Ion Permeation Interconverts between Different Mechanisms as a Function of Membrane Thickness. The journal of physical chemistry. B 125 (4) (2021)
Jonathan Thirman, Huan Rui, Benoı T Roux
Elusive Intermediate State Key in the Conversion of ATP Hydrolysis into Useful Work Driving the Ca2+ Pump SERCA. The journal of physical chemistry. B 125 (11) (2021)
Charles L Brooks Iii, David A Case, Steve Plimpton, Benoı T Roux, David van der Spoel, Emad Tajkhorshid
Classical molecular dynamics. The Journal of chemical physics 154 (10) (2021)
Ziwei He, Fabian Paul, Benoı T Roux
A critical perspective on Markov state model treatments of protein-protein association using coarse-grained simulations. The Journal of chemical physics 154 (8) (2021)
Jing Li, Rong Shen, Ahmed Rohaim, Ramon Mendoza Uriarte, Mikolai Fajer, Eduardo Perozo, Benoı T Roux
Computational study of non-conductive selectivity filter conformations and C-type inactivation in a voltage-dependent potassium channel. The Journal of general physiology 153 (9) (2021)
Van Ngo, Hui Li, Alexander D MacKerell, Toby W Allen, Benoı T Roux, Sergei Yu Noskov
Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel. Journal of chemical theory and computation 17 (3) (2021)
Kevin C Song, Andrew V Molina, Ruofan Chen, Isabelle A Gagnon, Young Hoon Koh, Benoı T Roux, Tobin R Sosnick
Folding and misfolding of potassium channel monomers during assembly and tetramerization. Proceedings of the National Academy of Sciences of the United States of America 118 (34) (2021)
Fabian Paul, Yilin Meng, Benoı T Roux
Identification of Druggable Kinase Target Conformations Using Markov Model Metastable States Analysis of apo-Abl. Journal of chemical theory and computation 16 (3) (2020)
Christopher T Boughter, Marta T Borowska, Jenna J Guthmiller, Albert Bendelac, Patrick C Wilson, Benoı T Roux, Erin J Adams
Biochemical patterns of antibody polyreactivity revealed through a bioinformatics-based analysis of CDR loops. eLife 9 (2020)
Seonghoon Kim, Hiraku Oshima, Han Zhang, Nathan R Kern, Suyong Re, Jumin Lee, Benoı T Roux, Yuji Sugita, Wei Jiang, Wonpil Im
CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations. Journal of chemical theory and computation 16 (11) (2020)
James C Phillips, David J Hardy, Julio D C Maia, John E Stone, João V Ribeiro, Rafael C Bernardi, Ronak Buch, Giacomo Fiorin, Jérôme Hénin, Wei Jiang, Ryan McGreevy, Marcelo Cardoso Dos Reis Melo, Brian K Radak, Robert D Skeel, Abhishek Singharoy, Yi Wang, Benoı T Roux, Aleksei Aksimentiev, Zaida Luthey-Schulten, Laxmikant V Kalé, Klaus Schulten, Christophe J Chipot, Emad Tajkhorshid
Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of chemical physics 153 (4) (2020)
Fabian Paul, Trayder Thomas, Benoı T Roux
Diversity of Long-Lived Intermediates along the Binding Pathway of Imatinib to Abl Kinase Revealed by MD Simulations. Journal of chemical theory and computation 16 (12) (2020)
Alexey Aleksandrov, Benoı T Roux, Alexander D MacKerell
pKa Calculations with the Polarizable Drude Force Field and Poisson-Boltzmann Solvation Model. Journal of chemical theory and computation 16 (7) (2020)
Fang-Yu Lin, Jing Huang, Poonam Pandey, Chetan Rupakheti, Jing Li, Benoı T Roux, Alexander D MacKerell
Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field. Journal of chemical theory and computation 16 (5) (2020)
Benoı T Roux
Continuum Electrostatic Behavior of a 3D-RISM Theory. The journal of physical chemistry. B 124 (34) (2020)
Chetan Rupakheti, Guillaume Lamoureux, Alexander D MacKerell, Benoı T Roux
Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian. The Journal of chemical physics 153 (11) (2020)
Dimitry Bedrov, Jean-Philip Piquemal, Oleg A Borodin, Alexander D MacKerell, Benoı T Roux, Christian Schröder
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields. Chemical reviews 119 (13) (2019)
Ken Ellis-Guardiola, Huan Rui, Ryan L Beckner, Poonam Srivastava, Narayanasami Sukumar, Benoı T Roux, Jared C Lewis
Crystal Structure and Conformational Dynamics of Pyrococcus furiosus Prolyl Oligopeptidase. Biochemistry 58 (12) (2019)
Francesco Villa, Alexander D MacKerell, Benoı T Roux, Thomas Simonson
Correction to "Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2+". The journal of physical chemistry. A 123 (2) (2019)
Wei Jiang, Christophe J Chipot, Benoı T Roux
Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD. Journal of chemical information and modeling 59 (9) (2019)
Donghyuk Suh, Sunhwan Jo, Wei Jiang, Christophe J Chipot, Benoı T Roux
String Method for Protein-Protein Binding Free-Energy Calculations. Journal of chemical theory and computation 15 (11) (2019)
Matthew P Pond, Lydia Blachowicz, Benoı T Roux
1H, 15N, and 13C resonance assignments of the intrinsically disordered SH4 and Unique domains of Hck. Biomolecular NMR assignments 13 (1) (2018)
Wei Jiang, Jonathan Thirman, Sunhwan Jo, Benoı T Roux
Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis. The journal of physical chemistry. B 122 (41) (2018)
Fang-Yu Lin, Pedro E M Lopes, Edward Harder, Benoı T Roux, Alexander D MacKerell
Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator. Journal of chemical information and modeling 58 (5) (2018)
Jing Li, Jared Ostmeyer, Luis G Cuello, Eduardo Perozo, Benoı T Roux
Rapid constriction of the selectivity filter underlies C-type inactivation in the KcsA potassium channel. The Journal of general physiology 150 (10) (2018)
Kyungreem Han, Richard M Venable, Anne-Marie Bryant, Christopher J Legacy, Rong Shen, Hui Li, Benoı T Roux, Arne Gericke, Richard W Pastor
Graph-Theoretic Analysis of Monomethyl Phosphate Clustering in Ionic Solutions. The journal of physical chemistry. B 122 (4) (2018)
Hannes H Loeffler, Stefano Bosisio, Guilherme Duarte Ramos Matos, Donghyuk Suh, Benoı T Roux, David L Mobley, Julien Michel
Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages. Journal of chemical theory and computation 14 (11) (2018)
Karen M Callahan, Benoı T Roux
Molecular Dynamics of Ion Conduction through the Selectivity Filter of the NaVAb Sodium Channel. The journal of physical chemistry. B 122 (44) (2018)
Yilin Meng, Cen Gao, David K Clawson, Shane Atwell, Marijane Russell, Michal Vieth, Benoı T Roux
Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models. Journal of chemical theory and computation 14 (5) (2018)
Brian K Radak, Christophe J Chipot, Donghyuk Suh, Sunhwan Jo, Wei Jiang, James C Phillips, Klaus Schulten, Benoı T Roux
Correction to Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems. Journal of chemical theory and computation 14 (12) (2018)
Francesco Villa, Alexander D MacKerell, Benoı T Roux, Thomas Simonson
Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2. The journal of physical chemistry. A 122 (29) (2018)
Hadi Ramezani-Dakhel, Mohammad Rahimi, Joel Pendery, Young-Ki Kim, Sankaran Thayumanavan, Benoı T Roux, Nicholas L Abbott, Juan J de Pablo
Amphiphile-Induced Phase Transition of Liquid Crystals at Aqueous Interfaces. ACS applied materials & interfaces 10 (43) (2018)
Brian K Radak, Donghyuk Suh, Benoı T Roux
A generalized linear response framework for expanded ensemble and replica exchange simulations. The Journal of chemical physics 149 (7) (2018)
Eliot Boulanger, Lei Huang, Chetan Rupakheti, Alexander D MacKerell, Benoı T Roux
Optimized Lennard-Jones Parameters for Druglike Small Molecules. Journal of chemical theory and computation 14 (6) (2018)
Hui Li, Janamejaya Chowdhary, Lei Huang, Xibing He, Alexander D MacKerell, Benoı T Roux
Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids. Journal of chemical theory and computation 13 (9) (2017)
Haohao Fu, Wensheng Cai, Jérôme Hénin, Benoı T Roux, Christophe J Chipot
New Coarse Variables for the Accurate Determination of Standard Binding Free Energies. Journal of chemical theory and computation 13 (11) (2017)
Ying Li, Hui Li, Frank C Pickard, Badri Narayanan, Fatih G Sen, Maria K Y Chan, Subramanian K R S Sankaranarayanan, Bernard R Brooks, Benoı T Roux
Machine Learning Force Field Parameters from Ab Initio Data. Journal of chemical theory and computation 13 (9) (2017)
Yilin Meng, Matthew P Pond, Benoı T Roux
Tyrosine Kinase Activation and Conformational Flexibility: Lessons from Src-Family Tyrosine Kinases. Accounts of chemical research 50 (5) (2017)
Huong T Kratochvil, Michał Maj, Kimberly Matulef, Alvin W Annen, Jared Ostmeyer, Eduardo Perozo, Benoı T Roux, Francis I Valiyaveetil, Martin T Zanni
Probing the Effects of Gating on the Ion Occupancy of the K+ Channel Selectivity Filter Using Two-Dimensional Infrared Spectroscopy. Journal of the American Chemical Society 139 (26) (2017)
Brian K Radak, Christophe J Chipot, Donghyuk Suh, Sunhwan Jo, Wei Jiang, James C Phillips, Klaus Schulten, Benoı T Roux
Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems. Journal of chemical theory and computation 13 (12) (2017)
John D Lueck, Adam L Mackey, Daniel T Infield, Jason D Galpin, Jing Li, Benoı T Roux, Christopher A Ahern
Atomic mutagenesis in ion channels with engineered stoichiometry. eLife 5 (2016)
Huan Rui, Pablo Artigas, Benoı T Roux
The selectivity of the Na(+)/K(+)-pump is controlled by binding site protonation and self-correcting occlusion. eLife 5 (2016)