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Article

Quantum chemical modeling of enzymatic reactions: the case of 4-oxalocrotonate tautomerase.

Bioorganic chemistry - 1 Dec 2007

Sevastik Robin, Himo Fahmi

Abstract excerpt

The reaction mechanism of 4-oxalocrotonate tautomerase (4-OT) is studied using the density functional theory method B3LYP. This enzyme catalyzes the isomerisation of unconjugated alpha-keto acids to their conjugated isomers. Two different quantum chemical models of the active site are devised and the potential energy curves for the reaction are computed. The calculations support the proposed reaction mechanism in...

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Identifiers

PMID: 17904194
DOI: 10.1016/j.bioorg.2007.08.003

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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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