Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

Journal of Molecular Structure: THEOCHEM

Volumn 898, Issue 1-3, 2009, Pages 17-30

  Hu, Hao ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

Catalytic proficiency; Enzyme catalysis; Potential of mean force; Transition state

Indexed keywords

EID: 60749119131     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.12.025     Document Type: Article

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