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Computational Methods for the Study of Enzymic Reaction Mechanisms. 1. Application to the Hydride Transfer Step in the Catalysis of Dihydrofolate Reductase

Cummins, Peter; Greatbanks, S; Rendell, Alistair; Gready, Jill


The computational methods for the study of enzymic reaction mechanisms were discussed. High level quantum mechanics cluster calculations and hybrid semiempirical calculations were used for enzymic reactions. The effects of active site protonation on the hydride ion transfer reaction from the nicotinamide adenine dinucleotide phosphate (NADPH) cofactor to the substrate folate and dihydrofolate in the presence of the enzyme, dihydrofolate reductase from Escherichia coli (E.coli) were analyzed. It...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp021070q


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