title: Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization.
abstract: Multiple profiles for the reaction from chorismate to prephenate in the enzyme chorismate mutase calculated with hybrid density functional combined quantum mechanics/molecular mechanics methods (B3LYP/6-31G(d)-CHARMM27) agree well with experiment, and provide direct evidence of transition-state stabilization by this important enzyme, which is at the centre of current debates about the nature of enzyme catalysis.
authors.affiliation: School of Chemistry, University of Bristol, Bristol, UK.
authors.forename: Frederik
authors.initials: F
authors.lastname: Claeyssens
authors.forename: Kara E
authors.initials: KE
authors.lastname: Ranaghan
authors.forename: Frederick R
authors.initials: FR
authors.lastname: Manby
authors.forename: Jeremy N
authors.initials: JN
authors.lastname: Harvey
authors.forename: Adrian J
authors.initials: AJ
authors.lastname: Mulholland
mesh_terms: D002826:Chorismate Mutase / Q000378:metabolism*; D015394:Molecular Structure; D044367:Phase Transition
chemical_list: D002826:Chorismate Mutase