A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase

Dingguo Xu, Hua Guo, Jiali Gao, Qiang Cui

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

Calculated using a QM/MM method, the free energy profile for the conversion of 4-chlorobenzoate to 4-hydroxybenzoate catalyzed by 4-chlorobenzoyl-CoA dehalogenase indicates the existence of a stable Meisenheimer complex.

Original languageEnglish (US)
Pages (from-to)892-893
Number of pages2
JournalChemical Communications
Volume4
Issue number7
DOIs
StatePublished - Jan 1 2004

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