Taking the ADRP-tofacitinib system as an example, as already noted, four different binding For instance, ADRP bindings sites A, B and D have very similar binding affinities, but the numbers of replicas visiting them vary. This behaviour is even more pronounced for other systems studied (comparing Table and Figure ). The ligand-residue contact frequencies correspond to the fraction of frames in which a hydrophobic contact is formed between the ligand and a given protein residue. Occupancy maps of tofacitinib around the ADRP protein represent the isovalue surfaces (wireframe representation) rendered at the fractional occupancy of 0.03 across all frames of the simulation trajectory. In other words, they represent volumes of the simulation box where the ligand is likely to be found with 97% probability, that is in 97% of all trajectory frames.