Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region

Journal of Physical Chemistry B

Volumn 120, Issue 37, 2016, Pages 9913-9921

  Jindal, Garima ^a   Warshel, Arieh ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; CHEMICAL ACTIVATION; FREE ENERGY;

ACTIVATION BARRIERS; ACTIVATION FREE ENERGY; CATECHOL-O-METHYL TRANSFERASE; ENZYMATIC REACTION; ENZYME CATALYSIS; QM/MM CALCULATIONS; REACTION FREE ENERGY; SEMI-EMPIRICAL APPROACH;

ACTIVATION ENERGY;

CATECHOL METHYLTRANSFERASE;

BIOCATALYSIS; CHEMISTRY; HUMAN; METABOLISM; MOLECULAR DYNAMICS; PARTICLE SIZE; QUANTUM THEORY;

BIOCATALYSIS; CATECHOL O-METHYLTRANSFERASE; HUMANS; MOLECULAR DYNAMICS SIMULATION; PARTICLE SIZE; QUANTUM THEORY;

EID: 84988822547     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.6b07203     Document Type: Article

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