Benoit Roux

2018

Huan Rui, Avisek Das, Robert Nakamoto, and Benoît Roux (2018): Proton Countertransport and Coupled Gating in the Sarcoplasmic Reticulum Calcium Pump, Journal of Molecular Biology, Elsevier BV, Vol 430, Num 24, pp5050-5065
Donghyuk Suh, Brian K. Radak, Christophe Chipot, and Benoît Roux (2018): Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics–Monte Carlo propagator, Journal of Chemical Physics, AIP Publishing, Vol 148, Num 1, pp014101
Jing Li, Jared Ostmeyer, Luis G. Cuello, Eduardo Perozo, and Benoît Roux (2018): Rapid constriction of the selectivity filter underlies C-type inactivation in the KcsA potassium channel, Journal of General Physiology, Rockefeller University Press, Vol 150, Num 10, pp1408-1420

2017

Jing Li, Jared Ostmeyer, Eliot Boulanger, Huan Rui, Eduardo Perozo, and Benoît Roux (2017): Chemical Substitutions in the Selectivity Filter of Potassium Channels Do Not Rule Out Constricted-Like Conformations for C-Type Inactivation, Proceedings of the National Academy of Sciences, National Academy of Sciences, Vol 114, Num 42, pp11145-11150
Thomas Simonson, Gerhard Hummer, and Benoît Roux (2017): Equivalence of M- and P-Summation in Calculations of Ionic Solvation Free Energies, Journal of Physical Chemistry A, American Chemical Society, Vol 121, Num 7, pp1525-1530
Haohao Fu, Wensheng Cai, Jérôme Hénin, Benoît Roux, and Christophe Chipot (2017): New Coarse Variables for the Accurate Determination of Standard Binding Free Energies, Journal of Chemical Theory and Computation, American Chemical Society, Vol 13, Num 11, pp5173-5178
Brian K. Radak, Christophe Chipot, Donghyuk Suh, Sunhwan Jo, Wei Jiang, James C. Phillips, Klaus Schulten, and Benoît Roux (2017): Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems, Journal of Chemical Theory and Computation, American Chemical Society, Vol 13, Num 12, pp5933-5944

2016

John D. Lueck, Adam L. Mackey, Daniel T. Infield, Jason D. Galpin, Jing Li, Benoît Roux, and Christopher A. Ahern (2016): Atomic Mutagenesis in Ion Channels with Engineered Stoichiometry, eLife, eLife Sciences Organisation, Ltd., Vol 5
Sunhwan Jo, Donghyuk Suh, Ziwei He, Christophe Chipot, and Benoît Roux (2016): Leveraging the Information from Markov State Models To Improve the Convergence of Umbrella Sampling Simulations, Journal of Physical Chemistry B, American Chemical Society, Vol 120, Num 33, pp8733-8742

2014

Wei Jiang, James C. Phillips, Lei Huang, Mikolai Fajer, Yilin Meng, James C. Gumbart, Yun Luo, Klaus Schulten, and Benoît Roux (2014): Generalized Scalable Multiple Copy Algorithms for Molecular Dynamics Simulations in NAMD, Computer Physics Communications, Elsevier BV, Vol 185, Num 3, pp908-916

2013

James F. Dama, Anton V. Sinitskiy, Martin McCullagh, Jonathan Weare, Benoît Roux, Aaron R. Dinner, and Gregory A. Voth (2013): The Theory of Ultra-Coarse-Graining. 1. General Principles, Journal of Chemical Theory and Computation, American Chemical Society, Vol 9, Num 5, pp2466-2480

2019

Benoit Roux, Chris Boughter, Prithviraj Nandigrami, Jonathan Thirman (2019): Molecular Dynamics Binding Free Energy Calculations Offer a Window to Understand Protein–Protein Binding Specificity, 2019 Blue Waters Annual Report, pp290-291

2018

Benoit Roux (2018): The Free Energy Landscapes Governing the Function of Complex Biomolecular Machines, 2018 Blue Waters Annual Report, pp240-241

2017

Benoit Roux (2017): Elucidating The Molecular Mechanism of C-Type Inactivation in Potassium Channels, 2017 Blue Waters Annual Report, pp232-233

2015

Great Lakes Consortium awards access to Blue Waters supercomputer to 11 research projects


Jun 2, 2016

How the flu virus enters a cell in the body. Evaluating economic policy impacts of potential future climate change. Understanding the dynamics and physics of atomic matter during galaxy cluster formation. These are just a few of the research projects being pursued by the 11 science and engineering teams from across the country who were awarded time on the Blue Waters supercomputer through the Great Lakes Consortium for Petascale Computation. Over a twelve-month period, these science and engineering teams will have a combined total of more than 4.3 million node hours on Blue Waters.


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U of I, Great Lakes Consortium award Blue Waters resources to 18 research teams


Apr 10, 2014

Eighteen research teams from a wide range of disciplines have been awarded computational and data resources on the sustained-petascale Blue Waters supercomputer at the National Center for Supercomputing Applications (NCSA) at the University of Illinois at Urbana-Champaign. Blue Waters is one of the world’s most powerful supercomputers, capable of performing quadrillions of calculations every second and working with quadrillions of bytes of data. Its massive scale and balanced architecture enable scientists and engineers to tackle research challenges that could not be addressed with other computing systems.


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