Rapid estimation of activation enthalpies for cytochrome-P450-mediated hydroxylations

Journal of Computational Chemistry

Volumn 32, Issue 4, 2011, Pages 639-657

  Mayeno, Arthur N ^a,b   Robinson, Jonathan L ^a,b   Reisfeld, Brad ^a,b  

^a Veterinary Dentistry and Oral Surgery   (United States)

^b Department of Mechanical Engineering   (United States)

Author keywords

activation energy; cytochrome P450; hydrogen abstraction; prediction; semiempirical

Indexed keywords

BIOCHEMISTRY; BOND LENGTH; DENSITY FUNCTIONAL THEORY; ENTHALPY; ENZYMES; FORECASTING; HYDROXYLATION; QUANTUM CHEMISTRY; REACTION INTERMEDIATES; REGIOSELECTIVITY; SUBSTRATES;

CONFIGURATION INTERACTIONS; CYTOCHROME P450; HYDROGEN ABSTRACTION; MEAN ABSOLUTE DIFFERENCES; QUANTUM CHEMISTRY METHODS; REACTION PATH CALCULATION; SEMI-EMPIRICAL; UNRESTRICTED HARTREE-FOCK;

ACTIVATION ENERGY;

EID: 79251483498     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21649     Document Type: Article

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