Theoretical study of the in situ formation of H₂O₂ by lytic polysaccharide monooxygenases: the reaction mechanism depends on the type of reductant.

ABSTRACT: Lytic polysaccharide monooxygenases (LPMOs) are a unique group of monocopper enzymes that exhibit remarkable ability to catalyze the oxidative cleavage of recalcitrant carbohydrate substrates, such as cellulose and chitin, by utilizing O₂ or H₂O₂ as the oxygen source. One of the key challenges in understanding the catalytic mechanism of LPMOs lies in deciphering how they activate dioxygen using diverse reductants. To shed light on this intricate process, we conducted in-depth investigations using quantum mechanical/molecular mechanical (QM/MM) metadynamics simulations, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations. Specifically, our study focuses on elucidating the in situ formation mechanism of H₂O<

SUBMITTER: Wang Z 

PROVIDER: S-EPMC11740911 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature