FIG. 5.

Fractions of contacts formed by morphine or buprenorphine during dissociation from the MOPr as simulated by infrequent metadynamics with a bias deposition interval of 30 ps. (a) Morphine-MOPr and (b) buprenorphine-MOPr contact fractions in the metastable states and rate-limiting transition states identified along the drugs’ dissociation paths. The contacts were defined as the probability that the minimum distance between heavy atoms of the ligand and each MOPr residue is below 5 Å. Only contacts with a probability larger than 15% are displayed.