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
Chris ChipotUniversity of Lorraine — University of Illinois, Urbana-ChampaignVerified email at Univ-Lorraine.fr
Wonpil ImPresidential Endowed Chair and Professor of Biological Sciences, 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
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
Emad Tajkhorshid, PhDProfessor of Biochemistry and Biophysics, University of IllinoisVerified email at illinois.edu
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
Brian RadakTandem AIVerified email at tandemai.com
Albert C. PanTandemAIVerified email at tandemai.com
Jeremy C SmithUniversity of Tennessee KnoxvilleVerified email at ornl.gov
Sunhwan JoSilcsBio, LLCVerified email at silcsbio.com
James C. GumbartGeorgia TechVerified email at physics.gatech.edu

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	15583	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	8920	2009
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), 2020	2101	2020
The calculation of the potential of mean force using computer simulations B Roux Computer physics communications 91 (1-3), 275-282, 1995	1991	1995
Implicit solvent models B Roux, T Simonson Biophysical Chemistry 78, 1-20, 1999	1176	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	1160	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	1107	2001
Energetics of ion conduction through the K+ channel S Berneche, B Roux Nature 414 (6859), 73-77, 2001	937	2001
A simple polarizable model of water based on classical Drude oscillators G Lamoureux, AD MacKerell, B Roux The Journal of chemical physics 119 (10), 5185-5197, 2003	826	2003
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	814	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	795	2002
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	747	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	714	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	663	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	662	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	618	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	586	1997
An empirical polarizable force field based on the classical drude oscillator model: development history and recent applications JA Lemkul, J Huang, B Roux, AD MacKerell Jr Chemical reviews 116 (9), 4983-5013, 2016	579	2016
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	543	1999
Molecular dynamics simulations of ionic liquids and electrolytes using polarizable force fields D Bedrov, JP Piquemal, O Borodin, AD MacKerell Jr, B Roux, ... Chemical reviews 119 (13), 7940-7995, 2019	515	2019

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