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 | 18842 | 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 | 1976 | 2020 |
Free energy calculations C Chipot, A Pohorille Springer-Verlag Berlin Heidelberg, 2007 | 1364 | 2007 |
Encyclopedia of computational chemistry P von Ragué Schleyer, PR Schreiner, HF Schaefer III, WL Jorgensen, ... | 1009* | 1998 |
Good practices in free-energy calculations A Pohorille, C Jarzynski, C Chipot The Journal of Physical Chemistry B 114 (32), 10235-10253, 2010 | 678 | 2010 |
Overcoming free energy barriers using unconstrained molecular dynamics simulations J Hénin, C Chipot The Journal of chemical physics 121 (7), 2904-2914, 2004 | 541 | 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 | 468 | 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 | 443 | 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 | 413 | 1996 |
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 | 357* | 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 | 356 | 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 | 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 | 212 | 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 | 211 | 2013 |
Frontiers in free‐energy calculations of biological systems C Chipot Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 71-89, 2014 | 187 | 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 | 181 | 2012 |
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 | 171 | 2018 |
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 | 170 | 2005 |
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 | 167 | 2017 |
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 | 167 | 2010 |