Skip navigation
Skip navigation

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


File Description SizeFormat Image
01_Cummins_Computational_Methods_for_the_2002.pdf196.43 kBAdobe PDF    Request a copy

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  20 July 2017/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator