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Benoit Roux
Benoit Roux
Professor of Biochemistry, The university of Chicago
Verified email at uchicago.edu - Homepage
Title
Cited by
Cited by
Year
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
153581998
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
86892009
The calculation of the potential of mean force using computer simulations
B Roux
Computer physics communications 91 (1-3), 275-282, 1995
19651995
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
19272020
Implicit solvent models
B Roux, T Simonson
Biophysical Chemistry 78, 1-20, 1999
11661999
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
11381994
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
10812001
Energetics of ion conduction through the K+ channel
S Berneche, B Roux
Nature 414 (6859), 73-77, 2001
9282001
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
8112003
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
7952003
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
7922002
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
7372005
All-atom empirical potential for molecular modeling and dynamics studies of proteins
AD MacKerrell, D Bashford, M Bellott, RL Dunbrack, JD Evanseck, ...
J. Phys. Chem. B 102 (18), 3586-3616, 1998
7321998
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
6972006
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
6561998
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
6542004
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
6072009
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
5821997
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
5572016
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
5441999
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