Computational Understanding of the Selectivities in Metalloenzymes

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 methods have proven very successful in the elucidation of the reaction mechanism and rati...

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Published inFrontiers in chemistry Vol. 6; p. 638
Main Authors Wei, Wen-Jie, Qian, Hui-Xia, Wang, Wen-Juan, Liao, Rong-Zhen
Format Journal Article
LanguageEnglish
Published Switzerland Frontiers Media S.A 21.12.2018
Subjects
Chemistry
metalloenzyme
QM/MM
reaction mechanism
selectivity
selectivity
QM/MM
reaction mechanism
QM
metalloenzyme
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Summary: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 methods 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.
Bibliography:ObjectType-Article-2
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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
This article was submitted to Theoretical and Computational Chemistry, a section of the journal Frontiers in Chemistry
ISSN:2296-2646
2296-2646
DOI:10.3389/fchem.2018.00638