The holo-closed, apo-opened and CMD-apoopened P-loop conformations forming the binding site of the PL-pro were used as starting points for SuMD simulations for the five different PL-pro inhibitors. Each simulation was 200 ns long with three different replicates to ensure sufficient sampling of ligand in the binding site. The SuMD simulations started with the ligands being placed at random coordinates with a distance between 30-60 Å from the binding site.