AUTHOR=Senn Hans M. 

TITLE=Insights into enzymatic halogenation from computational studies

JOURNAL=Frontiers in Chemistry

VOLUME=Volume 2 - 2014

YEAR=2014

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2014.00098

DOI=10.3389/fchem.2014.00098

ISSN=2296-2646

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.