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Enzyme Polarization of Substrates of Dihydrofolate Reductase by Different Theoretical Methods

Greatbanks, S; Gready, Jill; Limaye, Ajay; Rendell, Alistair


We have investigated the importance of polarization by the enzyme dihydrofolate reductase (DHFR) on its substrates, folate and dihydrofolate, using a series of quantum mechanical (QM) techniques (Hartree-Fock (HF), Moller-Plesset second-order perturbation theory (MP2), local density approximation (LDA) and generalized gradient approximation (GGA) density functional theory (DFT) calculations) in which the bulk enzyme is included in the calculations as point charges. Polarization, in terms of...[Show more]

CollectionsANU Research Publications
Date published: 1999
Type: Journal article
Source: Proteins: Structure Function and Genetics


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