Abstract
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.
Highlights
Enzymes play a vital role in many biological processes, such as cell growth, food metabolism, signaling, regulation, energy transduction, and genetic translation (Bugg, 2001)
We have presented the progress of the computational modeling of selectivities in metalloenzymes
Both the quantum chemical cluster and the quantum mechanics/molecular mechanics (QM/MM) approaches have shown to be successfully applied in the rationalization of selectivities and identification of factors that control the selectivity
Summary
Enzymes play a vital role in many biological processes, such as cell growth, food metabolism, signaling, regulation, energy transduction, and genetic translation (Bugg, 2001). With the continuous advancement of computer power, the computational chemistry methods have been developed as a crucial complimentary method, to the current experimental methods in the study of enzyme catalysis (Martí et al, 2004; Bruice, 2006; Gao et al, 2006; Warshel et al, 2006; Dal Peraro et al, 2007; Senn and Thiel, 2007a, 2009; Ramos and Fernandes, 2008; Lonsdale et al, 2010, 2012; Siegbahn and Himo, 2011; Rovira, 2013; Blomberg et al, 2014; Merz, 2014; Swiderek et al, 2014; Brunk and Rothlisberger, 2015; Quesne et al, 2016; Sousa et al, 2017; Ahmadi et al, 2018; Cerqueira et al, 2018). De Visser presented an excellent summary of the substrate selectivity of non-heme iron dioxygenases (de Visser, 2018)
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