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Journal of Molecular Structure: THEOCHEM

Volumn 632, Issue 1-3, 2003, Pages 247-257

Computational methods for the study of enzymic reaction mechanisms. II. An overlapping mechanically embedded method for hybrid semi-empirical-QM/MM calculations

(2) Cummins, Peter L a Gready, Jill E a

a Biology and Environment (Australia)

Author keywords

Enzyme; Hydride ion; Mechanism; Multiple molecular dynamics; QM MM methodology

Indexed keywords

DIHYDROFOLATE REDUCTASE;

ANALYTIC METHOD; ARTICLE; CALCULATION; COMPUTER SIMULATION; COVALENT BOND; ENZYME MECHANISM; ESCHERICHIA COLI; FORCE; MOLECULAR DYNAMICS; QUANTUM MECHANICS;

EID: 0242391099 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(03)00303-8 Document Type: Article

Times cited : (6)

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