フォロー
Benoit Roux
Benoit Roux
Professor of Biochemistry, The university of Chicago
確認したメール アドレス: uchicago.edu - ホームページ
タイトル
引用先
引用先
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
143101998
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
70692009
The calculation of the potential of mean force using computer simulations
B Roux
Computer physics communications 91 (1-3), 275-282, 1995
17451995
Implicit solvent models
B Roux, T Simonson
Biophysical Chemistry 78, 1-20, 1999
10631999
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
10261994
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
9072001
Energetics of ion conduction through the K+ channel
S Berneche, B Roux
Nature 414 (6859), 73-77, 2001
8672001
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
7692003
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
745*1998
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
6892003
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
6362020
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
6282005
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
6151998
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
5902004
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
5882006
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
5392009
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
5171997
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
5151999
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
4822001
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
4602006
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論文 1–20