title: Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase.
abstract: The controversial 'near attack conformation'(NAC) effect in the important model enzyme chorismate mutase is calculated to be 3.8-4.6 kcal mol(-1) by QM/MM free energy perturbation molecular dynamics methods, showing that the NAC effect by itself does not account for catalysis in this enzyme.
authors.affiliation: Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK.
authors.forename: Kara E
authors.initials: KE
authors.lastname: Ranaghan
authors.forename: Adrian J
authors.initials: AJ
authors.lastname: Mulholland
mesh_terms: D002384:Catalysis; D002826:Chorismate Mutase / Q000032:analysis* / Q000737:chemistry*; D008968:Molecular Conformation
chemical_list: D002826:Chorismate Mutase