Frontispiece: Molecular Mechanism of Substrate Oxidation in Lytic Polysaccharide Monooxygenases: Insight from Theoretical Investigations

The copper enzymes Lytic polysaccharide monooxygenases (LPMOs) may facilitate the upcycling of biomass waste products by boosting the breakdown of cellulose and other recalcitrant polysaccharides. The LPMOs work through a catalytic, oxidative reaction whose mechanism is still controversial. Here we review theoretical investigations of the LPMO reaction mechanism. We discuss the advantages and disadvantages of the employed theoretical methods and comment on the interplay between theoretical and experimental results.