Benoit Roux

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Alexander MacKerellGrollman Glick Professor of Pharmaceutical Sciences, University of Maryland, BaltimoreVerified email at rx.umaryland.edu
Eduardo PerozoUniversity of ChicagoVerified email at uchicago.edu
Klaus SchultenProfessor of Physics, University of Illinois at Urbana-ChampaignVerified email at ks.uiuc.edu
Wonpil ImPresidential Endowed Chair and Professor of Biological Sciences and Chemistry, Lehigh UniversityVerified email at lehigh.edu
Francisco BezanillaProfessor of Biochemistry and Molecular Biology University of ChicagoVerified email at uchicago.edu
Guillaume LamoureuxRutgers University - CamdenVerified email at rutgers.edu
Chris ChipotUniversity of Lorraine — University of Illinois, Urbana-ChampaignVerified email at Univ-Lorraine.fr
Edward HarderSchrodinger Inc.Verified email at schrodinger.com
Olaf S. AndersenProfessor of Physiology & Biophysics, Weill Cornell Medical CollegeVerified email at med.cornell.edu
Pedro E. M. LopesCSO, FastCompChem, LdaVerified email at fastcompchem.pt
Sergei NoskovFull Professor, Centre for Molecular Simulations, University of CalgaryVerified email at ucalgary.ca
Toby W. AllenProfessor, Physics, School of Science, RMIT UniversityVerified email at rmit.edu.au
Haibo YuSchool of Chemistry and Molecular Bioscience, University of Wollongong, AustraliaVerified email at uow.edu.au
Régis PomèsHospital for Sick ChildrenVerified email at sickkids.ca
Emad Tajkhorshid, PhDProfessor of Biochemistry and Biophysics, University of IllinoisVerified email at illinois.edu
Albert C. PanTandemAIVerified email at tandemai.com
Jeremy C SmithUniversity of Tennessee KnoxvilleVerified email at ornl.gov
Brian RadakTandem AIVerified email at tandemai.com
Sunhwan JoSilcsBio, LLCVerified email at silcsbio.com
Yuqing DengVerified email at schrodinger.com

Benoit Roux

Professor of Biochemistry, The university of Chicago

Verified email at uchicago.edu - Homepage

computations membranes proteins structure channels


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All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins ^† AD MacKerell Jr, D Bashford, M Bellott, RL Dunbrack Jr, JD Evanseck, ... The journal of physical chemistry B 102 (18), 3586-3616, 1998	14960	1998
CHARMM: the biomolecular simulation program BR Brooks, CL Brooks III, AD Mackerell Jr, L Nilsson, RJ Petrella, B Roux, ... Journal of computational chemistry 30 (10), 1545-1614, 2009	7749	2009
The calculation of the potential of mean force using computer simulations B Roux Computer physics communications 91 (1-3), 275-282, 1995	1838	1995
Scalable molecular dynamics on CPU and GPU architectures with NAMD JC Phillips, DJ Hardy, JDC Maia, JE Stone, JV Ribeiro, RC Bernardi, ... The Journal of chemical physics 153 (4), 044130, 2020	1212	2020
Implicit solvent models B Roux, T Simonson Biophysical Chemistry 78, 1-20, 1999	1119	1999
Finite Representation of an Infinite Bulk System: Solvent Boundary Potential for Computer Simulations D Beglov, B Roux Journal of Chemical Physics 100 (12), 9050-9063, 1994	1077	1994
Extension to the weighted histogram analysis method: combining umbrella sampling with free energy calculations M Souaille, B Roux Computer physics communications 135 (1), 40-57, 2001	982	2001
Energetics of ion conduction through the K+ channel S Berneche, B Roux Nature 414 (6859), 73-77, 2001	899	2001
A simple polarizable model of water based on classical Drude oscillators G Lamoureux, AD MacKerell Jr, B Roux The Journal of chemical physics 119 (10), 5185-5197, 2003	784	2003
CHARMM: the energy function and its parameterization AD MacKerell Jr, B Brooks, CL Brooks III, L Nilsson, B Roux, Y Won, ... Encyclopedia of computational chemistry 1, 2002	764	2002
Modeling induced polarization with classical Drude oscillators: Theory and molecular dynamics simulation algorithm G Lamoureux, B Roux The Journal of chemical physics 119 (6), 3025-3039, 2003	738	2003
Calculation of absolute protein–ligand binding free energy from computer simulations HJ Woo, B Roux Proceedings of the National Academy of Sciences 102 (19), 6825-6830, 2005	685	2005
A polarizable model of water for molecular dynamics simulations of biomolecules G Lamoureux, E Harder, IV Vorobyov, B Roux, AD MacKerell Jr Chemical Physics Letters 418 (1-3), 245-249, 2006	645	2006
Continuum solvation model: computation of electrostatic forces from numerical solutions to the Poisson-Boltzmann equation W Im, D Beglov, B Roux Computer physics communications 111 (1-3), 59-75, 1998	634	1998
Control of ion selectivity in potassium channels by electrostatic and dynamic properties of carbonyl ligands SY Noskov, S Berneche, B Roux Nature 431 (7010), 830-834, 2004	614	2004
Computations of standard binding free energies with molecular dynamics simulations Y Deng, B Roux The Journal of Physical Chemistry B 113 (8), 2234-2246, 2009	569	2009
An integral equation to describe the solvation of polar molecules in liquid water D Beglov, B Roux The journal of physical chemistry B 101 (39), 7821-7826, 1997	548	1997
The cavity and pore helices in the KcsA K+ channel: electrostatic stabilization of monovalent cations B Roux, R MacKinnon Science 285 (5424), 100-102, 1999	523	1999
Dynamic coupling between the SH2 and SH3 domains of c-Src and Hck underlies their inactivation by C-terminal tyrosine phosphorylation MA Young, S Gonfloni, G Superti-Furga, B Roux, J Kuriyan Cell 105 (1), 115-126, 2001	496	2001
Molecular determinants of gating at the potassium-channel selectivity filter JF Cordero-Morales, LG Cuello, Y Zhao, V Jogini, DM Cortes, B Roux, ... Nature structural & molecular biology 13 (4), 311-318, 2006	480	2006

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