Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor

Journal of Computational Chemistry

Volumn 27, Issue 12, 2006, Pages 1324-1337

  Altun, Ahmet ^a   Shaik, Sason ^b   Thiel, Walter ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

Camphor; Compound I; Cytochrome P450; H abstraction reaction; QM MM calculations

Indexed keywords

CATALYSIS; CORRELATION METHODS; CRYSTALLOGRAPHY; HYDROGEN; MOLECULAR DYNAMICS; OPTIMIZATION; PORPHYRINS; PROTEINS; QUANTUM THEORY;

CAMPHOR; COMPOUND I; CYTOCHROME P450; H-ABSTRACTION REACTION; QM/MM CALCULATIONS;

KETONES;

CAMPHOR; CYTOCHROME P450; HYDROGEN;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; PROTEIN CONFORMATION;

BINDING SITES; CAMPHOR; CHEMISTRY; CYTOCHROME P-450 ENZYME SYSTEM; HYDROGEN; MODELS, MOLECULAR; PROTEIN CONFORMATION;

EID: 33747153306     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20398     Document Type: Article

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