Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation.

ABSTRACT: Enzymes have evolved to facilitate challenging reactions at ambient conditions with specificity seldom matched by other catalysts. Computational modeling provides valuable insight into catalytic mechanism, and the large size of enzymes mandates multi-scale, quantum mechanical-molecular mechanical (QM/MM) simulations. Although QM/MM plays an essential role in balancing simulation cost to enable sampling with full QM treatment needed to understand electronic structure in enzyme active sites, the relative importance of these two strategies for understanding enzyme mechanism is not well known. We explore challenges in QM/MM for studying the reactivity and stability of three diverse enzymes: i) Mg²⁺-dependent catechol O-methyltransferase (COMT), ii) radical enzyme choline trim

SUBMITTER: Yang Z 

PROVIDER: S-EPMC6768422 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature