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This article is part of the Research Topic

Challenges in Computational Enzymology

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Front. Chem. | doi: 10.3389/fchem.2018.00638

Computational understanding of the selectivities in metalloenzymes

Wen-Jie Wei1, Hui-Xia Qian1, Wen-Juan Wang1 and  Rongzhen Liao1*
  • 1Huazhong University of Science and Technology, China

Metalloenzymes catalyze many different types of biological reactions with high efficiency and remarkable selectivity. The quantum chemical cluster approach and the combined quantum mechanics/molecular mechanics method have proven very successful in the elucidation of the reaction mechanism and rationalization of selectivities in enzymes. In this review, recent progress in the computational understanding of various selectivities including chemoselectivity, regioselectivity, and stereoselectivity, in metalloenzymes, is discussed.

Keywords: QM, QM/MM, metalloenzyme, Selectivity, reaction mechanism

Received: 22 Oct 2018; Accepted: 07 Dec 2018.

Edited by:

Vicent Moliner, Universitat Jaume I, Spain

Reviewed by:

Jordi Poater, University of Barcelona, Spain
Lung Wa Chung, Southern University of Science and Technology, China  

Copyright: © 2018 Wei, Qian, Wang and Liao. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

* Correspondence: Prof. Rongzhen Liao, Huazhong University of Science and Technology, Wuhan, 430074, Hubei Province, China, rongzhen@hust.edu.cn