New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: a QM/MM study
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Pang, Jiayun 
ORCID: https://orcid.org/0000-0003-0689-8440, Scrutton, Nigel S., de Visser, Sam P. and Sutcliffe, Michael J.
(2010)
New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: a QM/MM study.
ChemComm, 46 (18).
pp. 3104-3106.
ISSN 1359-7345 (Print), 1364-548X (Online)
(doi:10.1039/C003107K)
Abstract
Computational insight into the multi-step reaction cycle of aromatic amine dehydrogenase is presented, identifying the energy landscape and pathway for multiple proton transfers. This atomistic picture of the reaction sequence—including short-lived reaction intermediates and a stepwise reaction mechanism—bridges the gap between a small number of crystallographic snapshots.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | H transfer, QM/MM, TTQ cofactor |
| Subjects: | Q Science > QD Chemistry |
| Faculty / School / Research Centre / Research Group: | Faculty of Engineering & Science > School of Science (SCI) |
| Related URLs: | |
| Last Modified: | 21 Oct 2020 22:09 |
| URI: | http://gala.gre.ac.uk/id/eprint/10607 |
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