New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: A QM/MM study

Jiayun Pang; Nigel S. Scrutton; Sam P. De Visser; Michael J. Sutcliffe

doi:10.1039/c003107k

New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: A QM/MM study

Jiayun Pang, Nigel S. Scrutton, Sam P. De Visser, Michael J. Sutcliffe

Research output: Contribution to journal › Article › peer-review

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. © The Royal Society of Chemistry 2010.

Original language	English
Pages (from-to)	3104-3106
Number of pages	2
Journal	Chemical Communications
Volume	46
Issue number	18
DOIs	https://doi.org/10.1039/c003107k
Publication status	Published - 2010

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title = "New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: A QM/MM study",

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. {\textcopyright} The Royal Society of Chemistry 2010.",

author = "Jiayun Pang and Scrutton, {Nigel S.} and {De Visser}, {Sam P.} and Sutcliffe, {Michael J.}",

year = "2010",

doi = "10.1039/c003107k",

language = "English",

volume = "46",

pages = "3104--3106",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

number = "18",

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TY - JOUR

T1 - New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: A QM/MM study

AU - Pang, Jiayun

AU - Scrutton, Nigel S.

AU - De Visser, Sam P.

AU - Sutcliffe, Michael J.

PY - 2010

Y1 - 2010

N2 - 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. © The Royal Society of Chemistry 2010.

AB - 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. © The Royal Society of Chemistry 2010.

U2 - 10.1039/c003107k

DO - 10.1039/c003107k

M3 - Article

SN - 1359-7345

VL - 46

SP - 3104

EP - 3106

JO - Chemical Communications

JF - Chemical Communications

IS - 18

ER -

New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: A QM/MM study

Abstract

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