Benoit Roux
Benoit Roux
Professor of Biochemistry, The university of Chicago
Verified email at uchicago.edu - Homepage
TitleCited byYear
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
120831998
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
51812009
The calculation of the potential of mean force using computer simulations
B Roux
Computer physics communications 91 (1-3), 275-282, 1995
14231995
Implicit solvent models
B Roux, T Simonson
Biophysical Chemistry 78, 1-20, 1999
9101999
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
8131994
Energetics of ion conduction through the K+ channel
S Berneche, B Roux
Nature 414 (6859), 73-77, 2001
7842001
CHARMM: the energy function and its parameterization
AD MacKerell, B Brooks, CL Brooks, L Nilsson, B Roux, Y Won, M Karplus
Encyclopedia of computational chemistry, 1998
757*1998
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
6752001
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
6542003
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
5451998
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
5242003
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, 2004
5142004
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
4982005
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
4821999
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
4592006
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
4472009
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
4262001
Atomic radii for continuum electrostatics calculations based on molecular dynamics free energy simulations
M Nina, D Beglov, B Roux
The Journal of Physical Chemistry B 101 (26), 5239-5248, 1997
4251997
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
3991997
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, 2006
3942006
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