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Article

Rational design of a lipase to accommodate catalysis of Baeyer-Villiger oxidation with hydrogen peroxide.

Journal of molecular modeling - 1 Jun 2003

Carlqvist Peter, Eklund Robert, Hult Karl, Brinck Tore

Abstract excerpt

The mechanism and potential energy surface for the Baeyer-Villiger oxidation of acetone with hydrogen peroxide catalyzed by a Ser105-Ala mutant of Candida antarctica Lipase B has been determined using ab initio and density functional theories. Initial substrate binding has been studied using an automated docking procedure and molecular dynamics simulations. Substrates were found to bind to the active site of the...

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Identifiers

PMID: 12707799
DOI: 10.1007/s00894-003-0128-y

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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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