Structures in pdb format for the paper "How structural dynamics influence the substrate oxidation energetics in lytic polysaccharide monooxygenases"

QM/MM optimized structures for all intermediates and transition states (QM regions, full enzymes and Big-QM regions). Molecular dynamics movies of three example trajectories of the LPMO–substrate complex over 100 ns: lpmo-glc3_1.mp4 and lpmo-glc6_1.mp4 show examples of constructive binding for the substrates Glc3 and Glc6, respectively; lpmo-glc3_2.mp4 (Movie S1 in the paper) shows a trajectory involving a conformational change of the trimer, resulting in an unproductive binding mode. md_files.zip contains the initial structures for the Cu(I)-Glc3 and Cu(I)-Glc6 complex used to start the MD simulations, the Amber input files, and the custom force field file for Cu(I) and the coordinating NE2 of the terminal histidine.