Trends in predicted chemoselectivity of cytochrome P450 oxidation: B3LYP barrier heights for epoxidation and hydroxylation reactions

Journal of Molecular Graphics and Modelling

Volumn 52, Issue , 2014, Pages 30-35

  Rydberg, Patrik ^a   Lonsdale, Richard ^b   Harvey, Jeremy N ^b   Mulholland, Adrian J ^b   Olsen, Lars ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

Aliphatic hydroxylation; B3LYP; Density functional theory; Dispersion; Epoxidation

Indexed keywords

CHEMICAL BONDS; DISPERSION (WAVES); DISPERSIONS; EPOXIDATION; HYDROXYLATION;

ALIPHATIC HYDROXYLATION; B3LYP; CHEMO-SELECTIVITY; DISPERSION CORRECTION; EPOXIDATION OF ALKENES; EPOXIDE FORMATIONS; HYDROGEN ABSTRACTION; HYDROXYLATION REACTIONS;

DENSITY FUNCTIONAL THEORY;

1,2 EPOXY 3 BUTENE; CYTOCHROME P450; DIMETHYL SULFIDE; CAFFEINE; CYCLOHEXENE DERIVATIVE; EPOXIDE;

ARTICLE; BINDING SITE; COMPARATIVE STUDY; DENSITY FUNCTIONAL THEORY; ENZYME BINDING; EPOXIDATION; GEOMETRY; HYDROXYLATION; METABOLITE; OXIDATION; PRIORITY JOURNAL; SULFOXIDATION; CHEMICAL STRUCTURE; CHEMISTRY; METABOLISM; OXIDATION REDUCTION REACTION; THERMODYNAMICS;

CAFFEINE; CYCLOHEXENES; CYTOCHROME P-450 ENZYME SYSTEM; EPOXY COMPOUNDS; HYDROXYLATION; MODELS, MOLECULAR; OXIDATION-REDUCTION; THERMODYNAMICS;

EID: 84903991430     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2014.06.002     Document Type: Article

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