Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations

European Biophysics Journal

Volumn 41, Issue 12, 2012, Pages 1065-1076

  Nagy, Gabor ^a   Oostenbrink, Chris ^a  

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

Author keywords

CYP2D6; Free energy calculations; Hamiltonian replica exchange; Improved sampling; Stereoselectivity; Thermodynamics

Indexed keywords

CYTOCHROME P450 2D6; PROPRANOLOL;

AMINO ACID SEQUENCE; ANIMAL; ARTICLE; BINDING SITE; CHEMISTRY; GENETICS; METABOLISM; MISSENSE MUTATION; MOLECULAR DYNAMICS; MOLECULAR GENETICS; PROTEIN BINDING; STEREOISOMERISM;

AMINO ACID SEQUENCE; ANIMALS; BINDING SITES; CYTOCHROME P-450 CYP2D6; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; MUTATION, MISSENSE; PROPRANOLOL; PROTEIN BINDING; STEREOISOMERISM;

EID: 84877078307     PISSN: 01757571     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00249-012-0865-x     Document Type: Article

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