Quantum tunneling in testosterone 6β-hydroxylation by cytochrome P450: Reaction dynamics calculations employing multiconfiguration molecular - mechanical potential energy surfaces

Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 11501-11508

  Zhang, Yan ^a   Lin, Hai ^a  

^a UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CANONICAL VARIATIONAL TRANSITION-STATE THEORIES; CYTOCHROME P450; ENERGY SURFACE; HUMAN CYTOCHROME; HYDROGEN ABSTRACTION; KINETIC ISOTOPE EFFECTS; MECHANICAL POTENTIAL; MULTICONFIGURATION; QUANTUM TUNNELING; REACTION DYNAMICS; SEMI-GLOBAL; SPIN STATE; TESTOSTERONE HYDROXYLATION;

ABSTRACTING; CARRIER MOBILITY; ELECTRON TUNNELING; ELECTRONIC STATES; HYDROGEN; HYDROXYLATION; ISOTOPES; MOLECULAR MECHANICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; REACTION KINETICS; SPIN DYNAMICS; SURFACE PHENOMENA; VIBRATIONS (MECHANICAL); WIND TUNNELS;

TUNNELING (EXCAVATION);

CYP3A4 PROTEIN, HUMAN; CYTOCHROME P450 3A; DEUTERIUM; TESTOSTERONE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRON; HUMAN; HYDROXYLATION; KINETICS; METABOLISM; QUANTUM THEORY; TEMPERATURE; THERMODYNAMICS;

CYTOCHROME P-450 CYP3A; DEUTERIUM; ELECTRONS; HUMANS; HYDROXYLATION; KINETICS; MODELS, CHEMICAL; QUANTUM THEORY; TEMPERATURE; TESTOSTERONE; THERMODYNAMICS;

EID: 70350378486     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901850c     Document Type: Article

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