Computational understanding of the selectivities in metalloenzymes
- 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, firstname.lastname@example.org