Ab initio QM/MM calculations show an intersystem crossing in the hydrogen abstraction step in dealkylation catalyzed by AlkB

Journal of Physical Chemistry B

Volumn 117, Issue 21, 2013, Pages 6410-6420

  Fang, Dong ^a   Lord, Richard L ^b   Cisneros, G Andrés ^a  

^a WAYNE STATE UNIVERSITY   (United States)

^b GRAND VALLEY STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTING; ACTIVATION ANALYSIS; CATALYSIS; ENZYMES; MOLECULAR MODELING; MOLECULAR ORBITALS; QUANTUM THEORY; REACTION KINETICS;

ANTIFERRO-MAGNETICALLY COUPLED; ENERGY DECOMPOSITION ANALYSIS; HYDROGEN ABSTRACTION; INTER-SYSTEM CROSSINGS; MINIMUM ENERGY PATHWAYS; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; RATE-LIMITING STEPS; TOPOLOGICAL ANALYSIS;

CALCULATIONS;

EID: 84878368825     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp403116e     Document Type: Article

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