Issue 40, 2005
From the journal:

Chemical Communications

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

Frederik Claeyssens,a   Kara E. Ranaghan,a   Frederick R. Manby,a   Jeremy N. Harveya  and  Adrian J. Mulholland*a  

* Corresponding authors

a School of Chemistry, University of Bristol, Bristol, UK
E-mail: Adrian.Mulholland@bris.ac.uk

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.

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

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Article information

DOI
https://doi.org/10.1039/B508181E
Article type
Communication
Submitted
10 Jun 2005
Accepted
08 Aug 2005
First published
07 Sep 2005

Chem. Commun., 2005, 5068-5070

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

F. Claeyssens, K. E. Ranaghan, F. R. Manby, J. N. Harvey and A. J. Mulholland, Chem. Commun., 2005, 5068 DOI: 10.1039/B508181E

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