Chris Chipot

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Klaus SchultenProfessor of Physics, University of Illinois at Urbana-ChampaignVerified email at ks.uiuc.edu
James C. GumbartGeorgia TechVerified email at physics.gatech.edu
François DehezCNRS , University of LorraineVerified email at univ-lorraine.fr
Benoit RouxProfessor of Biochemistry, The university of ChicagoVerified email at uchicago.edu
Emad Tajkhorshid, PhDProfessor of Biochemistry and Biophysics, University of IllinoisVerified email at illinois.edu
James C PhillipsSenior Research Programmer, National Center for Supercomputing Applications, University of IllinoisVerified email at illinois.edu
Jérôme HéninCNRS, IBPC, LBTVerified email at cnrs.fr
Laxmikant KaleProfessor or Computer Science, University of IllinoisVerified email at illinois.edu
Jeffrey ComerKansas State UniversityVerified email at ksu.edu
Rosemary BraunAssociate Professor - Molecular Biosciences, Applied Math, & Physics - Northwestern UniversityVerified email at northwestern.edu
János G. ÁngyánCRM2 CNRS & Université de LorraineVerified email at univ-lorraine.fr
Yi WangAssociate professor, Chinese University of Hong KongVerified email at cuhk.edu.hk
Giacomo FiorinStaff scientist, National Institutes of HealthVerified email at nih.gov
Mounir TarekCNRS- Université de Lorraine, Nancy FranceVerified email at univ-lorraine.fr
LELIEVRE, TONYProfessor of Applied Mathematics, Ecole des Ponts, Institut Polytechnique de Paris, and INRIAVerified email at cermics.enpc.fr
Javier LuqueUniversity of Barcelona - Institut of BiomedicineVerified email at ub.edu
David A PearlmanQSimulateVerified email at alumni.stanford.edu
Antonio MonariUniversité Paris Cité and CNRS, ITODYSVerified email at u-paris.fr
Jean-Louis RivailUniversité de LorraineVerified email at univ-lorraine.fr
Edmund R.S. KunjiProfessor of Biophysics, University of CambridgeVerified email at mrc-mbu.cam.ac.uk

Chris Chipot

University of Lorraine — University of Illinois, Urbana-Champaign

Verified email at Univ-Lorraine.fr - Homepage

Computational biophysics


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Scalable molecular dynamics with NAMD JC Phillips, R Braun, W Wang, J Gumbart, E Tajkhorshid, E Villa, C Chipot, ... Journal of computational chemistry 26 (16), 1781-1802, 2005	19374	2005
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	2415	2020
Free energy calculations C Chipot, A Pohorille Springer-Verlag Berlin Heidelberg, 2007	1410	2007
Encyclopedia of computational chemistry P von Ragué Schleyer, PR Schreiner, HF Schaefer III, WL Jorgensen, ...	1019*	1998
Good practices in free-energy calculations A Pohorille, C Jarzynski, C Chipot The Journal of Physical Chemistry B 114 (32), 10235-10253, 2010	709	2010
Overcoming free energy barriers using unconstrained molecular dynamics simulations J Hénin, C Chipot The Journal of chemical physics 121 (7), 2904-2914, 2004	556	2004
The adaptive biasing force method: Everything you always wanted to know but were afraid to ask J Comer, JC Gumbart, J Hénin, T Lelièvre, A Pohorille, C Chipot The Journal of Physical Chemistry B 119 (3), 1129-1151, 2015	512	2015
Exploring multidimensional free energy landscapes using time-dependent biases on collective variables J Henin, G Fiorin, C Chipot, ML Klein Journal of chemical theory and computation 6 (1), 35-47, 2010	462	2010
Benzene dimer: A good model for π− π interactions in proteins? A comparison between the benzene and the toluene dimers in the gas phase and in an aqueous solution C Chipot, R Jaffe, B Maigret, DA Pearlman, PA Kollman Journal of the American Chemical Society 118 (45), 11217-11224, 1996	417	1996
Standard binding free energies from computer simulations: What is the best strategy? JC Gumbart, B Roux, C Chipot Journal of chemical theory and computation 9 (1), 794-802, 2013	377	2013
The development/application of a ‘minimalist’ organic/biochemical molecular mechanic force field using a combination of ab initio calculations and experimental data PA Kollman, R Dixon, W Cornell, T Fox, C Chipot, A Pohorille Computer Simulations of Biomolecular Systems, 83-96, 1997	362*	1997
Cation− π interactions in proteins: can simple models provide an accurate description? H Minoux, C Chipot Journal of the American Chemical Society 121 (44), 10366-10372, 1999	243	1999
Simulation-based approaches for determining membrane permeability of small compounds CT Lee, J Comer, C Herndon, N Leung, A Pavlova, RV Swift, C Tung, ... Journal of chemical information and modeling 56 (4), 721-733, 2016	229	2016
Efficient determination of protein–protein standard binding free energies from first principles JC Gumbart, B Roux, C Chipot Journal of chemical theory and computation 9 (8), 3789-3798, 2013	221	2013
Frontiers in free‐energy calculations of biological systems C Chipot Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 71-89, 2014	196	2014
A toolkit for the analysis of free-energy perturbation calculations P Liu, F Dehez, W Cai, C Chipot Journal of chemical theory and computation 8 (8), 2606-2616, 2012	191	2012
Constant-pH molecular dynamics simulations for large biomolecular systems BK Radak, C Chipot, D Suh, S Jo, W Jiang, JC Phillips, K Schulten, ... Journal of chemical theory and computation 13 (12), 5933-5944, 2017	183	2017
Perturbations of native membrane protein structure in alkyl phosphocholine detergents: a critical assessment of NMR and biophysical studies C Chipot, F Dehez, JR Schnell, N Zitzmann, E Pebay-Peyroula, LJ Catoire, ... Chemical reviews 118 (7), 3559-3607, 2018	181	2018
NMR structure and ion channel activity of the p7 protein from hepatitis C virus R Montserret, N Saint, C Vanbelle, AG Salvay, JP Simorre, C Ebel, ... Journal of Biological Chemistry 285 (41), 31446-31461, 2010	173	2010
Insights into the recognition and association of transmembrane α-helices. The free energy of α-helix dimerization in glycophorin A J Hénin, A Pohorille, C Chipot Journal of the American Chemical Society 127 (23), 8478-8484, 2005	171	2005

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