Insights into enzymatic halogenation from computational studies

Senn, H. M. (2014) Insights into enzymatic halogenation from computational studies. Frontiers in Chemistry, 2, 98. (doi: 10.3389/fchem.2014.00098)

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The halogenases are a group of enzymes that have only come to the fore over the last 10 years thanks to the discovery and characterization of several novel representatives. They have revealed the fascinating variety of distinct chemical mechanisms that nature utilizes to activate halogens and introduce them into organic substrates. Computational studies using a range of approaches have already elucidated many details of the mechanisms of these enzymes, often in synergistic combination with experiment. This Review summarizes the main insights gained from these studies. It also seeks to identify open questions that are amenable to computational investigations. The studies discussed herein serve to illustrate some of the limitations of the current computational approaches and the challenges encountered in computational mechanistic enzymology.

Item Type:Articles
Glasgow Author(s) Enlighten ID:Senn, Dr Hans
Authors: Senn, H. M.
Subjects:Q Science > QD Chemistry
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Frontiers in Chemistry
Publisher:Frontiers Research Foundation
ISSN (Online):2296-2646
Copyright Holders:Copyright © 2014 The Author
First Published:First published in Frontiers in Chemistry 2:98
Publisher Policy:Reproduced under a Creative Commons License

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