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Issue 40, 2005
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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

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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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Publication details

The article was received on 10 Jun 2005, accepted on 08 Aug 2005 and first published on 07 Sep 2005


Article type: Communication
DOI: 10.1039/B508181E
Citation: Chem. Commun., 2005,0, 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, 0, 5068
    DOI: 10.1039/B508181E

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