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QM/MM and SCRF studies of the ionization state of 8-methylopterin substrate bound to dihydrofolate reductase: Existence of a low-barrier hydrogen bond.

Cummins, Peter; Gready, Jill

Description

Using combined semiempirical quantum mechanics and molecular mechanics (QM/MM) and ab initio self-consistent reaction field (SCRF) calculations, we determined that a low-barrier hydrogen bond (LBHB) is formed when the mechanism-based substrate 8-methylpterin binds to dihydrofolate reductase (DHFR). The substrate initially was assumed bound either in the ion-pair form corresponding to N3-protonated substrate hydrogen (H) bonded to the unprotonated (carboxylate) of the conserved Glu30 residue in...[Show more]

CollectionsANU Research Publications
Date published: 2000
Type: Journal article
URI: http://hdl.handle.net/1885/90202
Source: Journal of Molecular Graphics and Modelling
DOI: 10.1016/S1093-3263(00)00034-6

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