QM/MM simulations for methyl transfer in solution and catalysed by COMT: Ensemble-averaging of kinetic isotope effects

Chemical Communications

Volumn , Issue 46, 2008, Pages 6114-6116

  Kanaan, Natalia ^a   Ruiz Pernía, J Javier ^a   Williams, Ian H ^a  

^a University of Bath   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CATECHOL METHYLTRANSFERASE; ISOTOPE; METHYL GROUP;

ARTICLE; CHEMICAL BOND; ENZYME ACTIVE SITE; ENZYME MECHANISM; MOLECULAR DYNAMICS; MOLECULAR SIZE; QUANTUM MECHANICS; QUANTUM YIELD; SIMULATION;

EID: 56849125410     PISSN: 13597345     EISSN: None     Source Type: Journal    
DOI: 10.1039/b814212b     Document Type: Article

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