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
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
Benoit RouxProfessor of Biochemistry, The university of ChicagoVerified email at uchicago.edu
Jérôme HéninCNRS, IBPCVerified email at ibpc.fr
Laxmikant KaleProfessor or Computer Science, University of IllinoisVerified email at illinois.edu
Rosemary BraunAssociate Professor - Molecular Biosciences, Applied Math, & Physics - Northwestern UniversityVerified email at northwestern.edu
Jeffrey ComerKansas State UniversityVerified email at ksu.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
Mounir TarekCNRS- Université de Lorraine, Nancy FranceVerified email at univ-lorraine.fr
Javier LuqueUniversity of Barcelona - Institut of BiomedicineVerified email at ub.edu
David A PearlmanQSimulateVerified email at alumni.stanford.edu
Giacomo FiorinStaff scientist, National Institutes of HealthVerified email at nih.gov
Wendy D CornellIBMVerified email at us.ibm.com
LELIEVRE, TONYProfessor of Applied Mathematics, Ecole des Ponts ParisTech and INRIAVerified email at cermics.enpc.fr
Jean-Louis RivailUniversité de LorraineVerified email at univ-lorraine.fr
Antonio MonariUniversité Paris Cité and CNRS, ITODYSVerified email at u-paris.fr

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	17766	2005
Free energy calculations C Chipot, A Pohorille Springer-Verlag Berlin Heidelberg, 2007	1281*	2007
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	1219	2020
Good practices in free-energy calculations A Pohorille, C Jarzynski, C Chipot The Journal of Physical Chemistry B 114 (32), 10235-10253, 2010	616	2010
Overcoming free energy barriers using unconstrained molecular dynamics simulations J Hénin, C Chipot The Journal of chemical physics 121 (7), 2904-2914, 2004	514	2004
Encyclopedia of computational chemistry P von Ragué Schleyer, PR Schreiner, HF Schaefer III, WL Jorgensen, ...	470	1998
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	415	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	400	1996
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	398	2015
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	351*	1997
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	334	2013
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	234	1999
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	194	2013
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	179	2016
Frontiers in free‐energy calculations of biological systems C Chipot Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 71-89, 2014	177	2014
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	163	2010
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	161	2012
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	161	2005
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	152	2018
Exploring the free-energy landscape of a short peptide using an average force C Chipot, J Hénin The Journal of chemical physics 123 (24), 244906, 2005	137	2005

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