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QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects†
Abstract
Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state
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Supplementary files
Article information
- Article type
- Communication
- Submitted
- 18 Aug 2008
- Accepted
- 14 Oct 2008
- First published
- 29 Oct 2008
Chem. Commun., 2008, 6114-6116
Permissions
QM/MM simulations for methyl transfer in solution and catalysed by COMT : ensemble-averaging of kinetic isotope effects
N. Kanaan, J. J. Ruiz Pernía and I. H. Williams, Chem. Commun., 2008, 6114 DOI: 10.1039/B814212B
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