Conformational effects in enzyme catalysis: QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase.
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.
Ranaghan
Kara E
KE
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, UK.
Mulholland
Adrian J
AJ
D002384:Catalysis; D002826:Chorismate Mutase / Q000032:analysis* / Q000737:chemistry*; D008968:Molecular Conformation
D002826:Chorismate Mutase