Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization

Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization

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 stab...

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Bibliographic Details
Published in:Chemical communications (Cambridge, England) no. 40; p. 5068
Main Authors: Claeyssens, Frederik, Ranaghan, Kara E, Manby, Frederick R, Harvey, Jeremy N, Mulholland, Adrian J
Format: Journal Article
Language:English
Published: England 28-10-2005
Subjects:
Chorismate Mutase - metabolism
Molecular Structure
Phase Transition
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Summary: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.
ISSN:1359-7345
DOI:10.1039/b508181e