دنبال کردن
Benoit Roux
Benoit Roux
Professor of Biochemistry, The university of Chicago
ایمیل تأیید شده در uchicago.edu - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
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
161841998
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
93642009
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
24382020
The calculation of the potential of mean force using computer simulations‏
B Roux‏
Computer physics communications 91 (1-3), 275-282, 1995‏
20481995
Implicit solvent models‏
B Roux, T Simonson‏
Biophysical Chemistry 78, 1-20, 1999‏
11881999
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
11881994
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
11392001
Energetics of ion conduction through the K+ channel‏
S Berneche, B Roux‏
Nature 414 (6859), 73-77, 2001‏
9522001
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
8902002
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
8412003
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
8392003
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
7752005
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
7442006
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
6782004
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
6701998
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
6462009
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
6202016
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
5981997
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
5712019
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
5471999
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20