Chris Chipot
Chris Chipot
University of Lorraine — University of Illinois, Urbana-Champaign
Verifierad e-postadress på Univ-Lorraine.fr - Startsida
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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
140212005
Free energy calculations
C Chipot, A Pohorille
Springer-Verlag Berlin Heidelberg, 2007
10292007
Encyclopedia of computational chemistry
P von Ragué Schleyer, PR Schreiner, HF Schaefer III, WL Jorgensen, ...
9591998
Good practices in free-energy calculations
A Pohorille, C Jarzynski, C Chipot
The Journal of Physical Chemistry B 114 (32), 10235-10253, 2010
4532010
Overcoming free energy barriers using unconstrained molecular dynamics simulations
J Hénin, C Chipot
The Journal of chemical physics 121 (7), 2904-2914, 2004
4342004
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
3601996
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
3372010
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
2561997
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
2332013
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
2132015
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
2051999
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
1472005
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
1412010
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
1282013
Free energy calculations. The long and winding gilded road
C Chipot, DA Pearlman
Molecular Simulation 28 (1-2), 1-12, 2002
1272002
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
1262005
Frontiers in free‐energy calculations of biological systems
C Chipot
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (1), 71-89, 2014
1242014
Theory and applications in chemistry and biology
FE Calculations
Springer Series in Chemical Physics 86, 2007
1182007
Modeling amino acid side chains. 1. Determination of net atomic charges from ab initio self-consistent-field molecular electrostatic properties
C Chipot, B Maigret, JL Rivail, HA Scheraga
The Journal of Physical Chemistry 96 (25), 10276-10284, 1992
1121992
Molecular Dynamics Potential of Mean Force Calculations: A Study of the Toluene− Ammonium π-Cation Interactions
C Chipot, B Maigret, DA Pearlman, PA Kollman
Journal of the American Chemical Society 118 (12), 2998-3005, 1996
1111996
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Artiklar 1–20