Benoit Roux

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Alexander MacKerellGrollman Glick Professor of Pharmaceutical Sciences, University of Maryland, Baltimore在 rx.umaryland.edu 的電子郵件地址已通過驗證
Eduardo PerozoUniversity of Chicago在 uchicago.edu 的電子郵件地址已通過驗證
Klaus SchultenProfessor of Physics, University of Illinois at Urbana-Champaign在 ks.uiuc.edu 的電子郵件地址已通過驗證
Chris ChipotUniversity of Lorraine — University of Illinois, Urbana-Champaign在 Univ-Lorraine.fr 的電子郵件地址已通過驗證
Wonpil ImPresidential Endowed Chair and Professor of Biological Sciences, Lehigh University在 lehigh.edu 的電子郵件地址已通過驗證
Francisco BezanillaProfessor of Biochemistry and Molecular Biology University of Chicago在 uchicago.edu 的電子郵件地址已通過驗證
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Edward HarderSchrodinger Inc.在 schrodinger.com 的電子郵件地址已通過驗證
Olaf S. AndersenProfessor of Physiology & Biophysics, Weill Cornell Medical College在 med.cornell.edu 的電子郵件地址已通過驗證
Pedro E. M. LopesCSO, FastCompChem, Lda在 fastcompchem.pt 的電子郵件地址已通過驗證
Sergei NoskovFull Professor, Centre for Molecular Simulations, University of Calgary在 ucalgary.ca 的電子郵件地址已通過驗證
Emad Tajkhorshid, PhDProfessor of Biochemistry and Biophysics, University of Illinois在 illinois.edu 的電子郵件地址已通過驗證
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Haibo YuSchool of Chemistry and Molecular Bioscience, University of Wollongong, Australia在 uow.edu.au 的電子郵件地址已通過驗證
Régis PomèsHospital for Sick Children在 sickkids.ca 的電子郵件地址已通過驗證
Brian RadakTandem AI在 tandemai.com 的電子郵件地址已通過驗證
Albert C. PanTandemAI在 tandemai.com 的電子郵件地址已通過驗證
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Sunhwan JoSilcsBio, LLC在 silcsbio.com 的電子郵件地址已通過驗證
James C. GumbartGeorgia Tech在 physics.gatech.edu 的電子郵件地址已通過驗證

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Benoit Roux

Professor of Biochemistry, The university of Chicago

在 uchicago.edu 的電子郵件地址已通過驗證 - 首頁

computations membranes proteins structure channels


標題按引用次數排序按年份排序按標題排序	引用次數引用次數	年份
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	15735	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	9110	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	2252	2020
The calculation of the potential of mean force using computer simulations B Roux Computer physics communications 91 (1-3), 275-282, 1995	2013	1995
Implicit solvent models B Roux, T Simonson Biophysical Chemistry 78, 1-20, 1999	1181	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	1177	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	1122	2001
Energetics of ion conduction through the K+ channel S Berneche, B Roux Nature 414 (6859), 73-77, 2001	938	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	830	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	821	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	797	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	756	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	728	2006
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	668	2004
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	666	1998
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	629	2009
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	596	2016
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	589	1997
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	547	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	539	2019

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