What factors affect the regioselectivity of oxidation by cytochrome P450? A DFT study of allylic hydroxylation and double bond epoxidation in a model reaction

Journal of the American Chemical Society

Volumn 124, Issue 39, 2002, Pages 11809-11826

  De Visser, Sam P ^a   Ogliaro, François ^a   Sharma, Pankaz K ^a   Shaik, Sason ^a  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

BIOCHEMISTRY; ENZYMES; HYDROXYLATION; OXIDATION; PERMITTIVITY; PERTURBATION TECHNIQUES; POLARIZATION; POTENTIAL ENERGY;

REGIOSELECTIVITY;

CHEMICAL BONDS;

ALLYL COMPOUND; CYTOCHROME P450; PORPHYRIN; PROPYLENE; THIOL DERIVATIVE;

ARTICLE; CHEMICAL BOND; ENERGY; ENVIRONMENTAL FACTOR; EPOXIDATION; HYDROGEN BOND; HYDROXYLATION; MOLECULAR MODEL; OXIDATION; PROTEIN INTERACTION; REACTION ANALYSIS; STEREOCHEMISTRY;

EID: 0037009994     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja026872d     Document Type: Article

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