title: A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase.
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.
authors.affiliation: Department of Chemistry, University of New Mexico, Albuquerque, NM 87131, USA.
authors.forename: Dingguo
authors.initials: D
authors.lastname: Xu
authors.forename: Hua
authors.initials: H
authors.lastname: Guo
authors.forename: Jiali
authors.initials: J
authors.lastname: Gao
authors.forename: Qiang
authors.initials: Q
authors.lastname: Cui
mesh_terms: D002384:Catalysis; D002723:Chlorobenzoates / Q000737:chemistry; D006867:Hydrolases / Q000737:chemistry / Q000378:metabolism*; D015394:Molecular Structure; D010226:Parabens / Q000737:chemistry; D011789:Quantum Theory
chemical_list: D002723:Chlorobenzoates; D010226:Parabens; D006867:Hydrolases; C084333:4-chlorobenzoyl coenzyme A dehalogenase; C040768:4-chlorobenzoic acid; C038193:4-hydroxybenzoic acid