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Article

Origin of the temperature dependence of isotope effects in enzymatic reactions: the case of dihydrofolate reductase.

The journal of physical chemistry. B - 12 Jul 2007

Liu Hanbin, Warshel Arieh

Abstract excerpt

The origin of the temperature dependence of kinetic isotope effects (KIEs) in enzyme reactions is a problem of general interest and a major challenge for computational chemistry. The present work simulates the nuclear quantum mechanical (NQM) effects and the corresponding KIE in dihydrofolate reductase (DHFR) and two of its mutants by using the empirical valence bond (EVB) and the quantum classical path (QCP)...

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Identifiers

PMID: 17571875
DOI: 10.1021/jp070938f

Genes

DHFR

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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