Predicting activation enthalpies of cytochrome-p450-mediated hydrogen abstractions. 2. Comparison of semiempirical PM3, SAM1, and AM1 with a density functional theory method

Journal of Chemical Information and Modeling

Volumn 49, Issue 7, 2009, Pages 1692-1703

  Mayeno, Arthur N ^a   Robinson, Jonathan L ^a,b   Yang, Raymond S H ^a,b   Reisfeld, Brad ^a,b  

^a Department of Ecosystem Science and Sustainability   (United States)

^b Department of Chemical and Biological Engineering and School of Biomedical Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTING; ACTIVATION ENERGY; BIOCHEMISTRY; ENTHALPY; HYDROGEN; IONIZATION OF GASES; PREDICTIVE ANALYTICS; REGRESSION ANALYSIS; SUBSTRATES;

ACTIVATION ENTHALPIES; ACTIVE OXYGEN SPECIES; DENSITY FUNCTIONAL THEORY METHODS; HYDROGEN ABSTRACTION; LINEAR REGRESSION MODELS; PHARMACEUTICAL INDUSTRY; PREDICTOR VARIABLES; REACTION ENTHALPIES;

DENSITY FUNCTIONAL THEORY;

CYTOCHROME P450; XENOBIOTIC AGENT;

ARTICLE; BIOLOGICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; ENZYME ACTIVATION; HUMAN; METABOLISM; QUANTUM THEORY; REGRESSION ANALYSIS; THERMODYNAMICS;

COMPUTER SIMULATION; CYTOCHROME P-450 ENZYME SYSTEM; ENZYME ACTIVATION; HUMANS; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY; REGRESSION ANALYSIS; THERMODYNAMICS; XENOBIOTICS;

EID: 68149168638     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci8003946     Document Type: Article

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