A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase
Dingguo Xu,Hua Guo,Jiali Gao,Qiang Cui
Chemical Communications Pub Date : 03/05/2004 00:00:00 , DOI:10.1039/B401159G
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.
