Entropic and enthalpic contributions to stereospecific ligand binding from enhanced sampling methods

Journal of Chemical Information and Modeling

Volumn 54, Issue 1, 2014, Pages 151-158

  Lai, Balder ^a   Nagy, Gabor ^a   Garate, Jose Antonio ^a,b   Oostenbrink, Chris ^a  

^a UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

^b Fundacion Ciencia para la Vida   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; HAMILTONIANS;

COMPUTATIONAL APPROACH; ENHANCED SAMPLINGS; ENTROPIC CONTRIBUTIONS; FREE-ENERGY DIFFERENCE; MOLECULAR INTERPRETATION; PERTURBATION APPROACH; REPLICA EXCHANGE SIMULATION; THERMODYNAMIC INTEGRATION;

FREE ENERGY;

CYTOCHROME P450 2D6; LIGAND; MUTANT PROTEIN; PROPRANOLOL; PROTEIN BINDING;

AMINO ACID SUBSTITUTION; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ENTROPY; GENETICS; HUMAN; METABOLISM; PROTEIN CONFORMATION; SITE DIRECTED MUTAGENESIS; STEREOISOMERISM; THERMODYNAMICS;

AMINO ACID SUBSTITUTION; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; CYTOCHROME P-450 CYP2D6; ENTROPY; HUMANS; LIGANDS; MODELS, MOLECULAR; MUTAGENESIS, SITE-DIRECTED; MUTANT PROTEINS; PROPRANOLOL; PROTEIN BINDING; PROTEIN CONFORMATION; STEREOISOMERISM; THERMODYNAMICS;

EID: 84893417956     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci4006657     Document Type: Article

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