AUTHOR=Wei Wen-Jie , Qian Hui-Xia , Wang Wen-Juan , Liao Rong-Zhen 

TITLE=Computational Understanding of the Selectivities in Metalloenzymes

JOURNAL=Frontiers in Chemistry

VOLUME=6

YEAR=2018

URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2018.00638

DOI=10.3389/fchem.2018.00638

ISSN=2296-2646

ABSTRACT=<p>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.</p>