Computational studies of the regioselectivities of COMT-catalyzed meta -/ Para -O methylations of luteolin and quercetin

Journal of Physical Chemistry B

Volumn 118, Issue 2, 2014, Pages 470-481

  Cao, Yang ^a   Chen, Zhong Jian ^a   Jiang, Hui Di ^a   Chen, Jian Zhong ^a  

^a ZHEJIANG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; BINDING FREE ENERGY; CATECHOL-O-METHYLTRANSFERASE; COMPUTATIONAL STUDIES; ENERGETIC BARRIERS; MD SIMULATION; O-METHYLATION; THEORETICAL INVESTIGATIONS;

BINDING ENERGY; CALCULATIONS; CATALYSIS; FLAVONOIDS; FUNCTIONAL GROUPS; METHYLATION; NEUROPHYSIOLOGY; NOREPINEPHRINE; PHENOLS; REACTION KINETICS; THERMODYNAMICS;

ALKYLATION;

CATECHOL METHYLTRANSFERASE; FLAVONOID; LUTEOLIN; MAGNESIUM; QUERCETIN; RECOMBINANT PROTEIN;

BINDING SITE; BIOCATALYSIS; BIOSYNTHESIS; CHEMISTRY; GENETICS; HUMAN; METABOLISM; METHYLATION; MOLECULAR DYNAMICS; PROTEIN TERTIARY STRUCTURE; QUANTUM THEORY; STEREOISOMERISM; THERMODYNAMICS;

BINDING SITES; BIOCATALYSIS; CATECHOL O-METHYLTRANSFERASE; FLAVONOIDS; HUMANS; LUTEOLIN; MAGNESIUM; METHYLATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN STRUCTURE, TERTIARY; QUANTUM THEORY; QUERCETIN; RECOMBINANT PROTEINS; STEREOISOMERISM; THERMODYNAMICS;

EID: 84892770199     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp410296s     Document Type: Article

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