A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes

Journal of the American Chemical Society

Volumn 130, Issue 31, 2008, Pages 10128-10140

  Shaik, Sason ^a   Kumar, Devesh ^a,c   De Visser, Sam P ^b  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

^c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTING; CHEMICAL BONDS; ENZYMES; HYDROGEN; HYDROXYLATION; PARAFFINS; REACTION INTERMEDIATES;

ACTIVATION MECHANISMS; ALKANE HYDROXYLATIONS; BREAKAGE MECHANISM; CYTOCHROME P450 ENZYMES; ENZYMATIC REACTION; HYDROGEN ABSTRACTION; HYDROXYLATION REACTIONS; VALENCE BOND MODELS;

DENSITY FUNCTIONAL THEORY;

CYTOCHROME P450; HYDROGEN; IRON; PORPHYRIN DERIVATIVE; REAGENT;

ARTICLE; CHEMICAL BOND; COMPLEX FORMATION; COVALENT BOND; DEGRADATION KINETICS; DENSITY FUNCTIONAL THEORY; ENZYME MECHANISM; GAS; HYDROXYLATION; MOLECULAR MODEL; REACTION ANALYSIS;

EID: 48749109825     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja8019615     Document Type: Article

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