CHARMM-GUI ligand binder for absolute binding free energy calculations and its application

Journal of Chemical Information and Modeling

Volumn 53, Issue 1, 2013, Pages 267-277

  Jo, Sunhwan ^a   Jiang, Wei ^b   Lee, Hui Sun ^a   Roux, Benoît ^b,c   Im, Wonpil ^a  

^a UNIVERSITY OF KANSAS   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c Gordon Center for Integrative Science   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; FREE ENERGY; GRAPHICAL USER INTERFACES; LIGANDS; MOLECULAR DYNAMICS; PROTEINS;

AROMATIC LIGANDS; BINDING FREE ENERGY; COMPUTATIONAL STUDIES; FREE ENERGY PERTURBATION; ITS APPLICATIONS; PROTEIN LIGANDS; PROTEIN-LIGAND COMPLEXES; STATISTICAL ERRORS;

BINDING ENERGY;

LIGAND; PROTEIN; SOLVENT;

ARTICLE; CHEMISTRY; COMPUTER GRAPHICS; COMPUTER INTERFACE; INTERNET; METABOLISM; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; THERMODYNAMICS;

COMPUTER GRAPHICS; INTERNET; LIGANDS; MOLECULAR DYNAMICS SIMULATION; PROTEIN CONFORMATION; PROTEINS; SOLVENTS; THERMODYNAMICS; USER-COMPUTER INTERFACE;

MLCS; MLOWN;

EID: 84873037298     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300505n     Document Type: Article

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