insights into enzymatic halogenation from computational studies

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2014
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Abstract
The halogenases are a group of enzymes that have only come to the fore over the last ten years thanks to the discovery and characterization of several of novel representatives. They have re-vealed the fascinating variety of distinct chemical mechanisms that nature utilizes to activate and introduce halogens 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 stud-ies. It also seeks to identify open questions that are amenable to computational investigations. The studies discussed herein also serve to illustrate some of the limitations of the current computa-tional approaches and the challenges encountered in computational mechanistic enzymology.
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senn2014frontiersinsights Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Hans Martin Senn
Journal spatium
Year 2014
DOI 10.3389/fchem.2014.00098
URL
http://journal.frontiersin.org/Journal/10.3389/fchem.2014.00098/full
Keywords
DFT qm/mm molecular modelling enzymes reaction mechanisms

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