The cubic search box had an edge length of 20 Å and was centered on the center of mass of the ligand in the corresponding experimental structure. All dockings were performed with AC coupled to the CHARMM program, version 44b1. Poses were scored with the AC scoring function, given by the sum of the CHARMM total energy and the FACTS solvation energy. In order to investigate the sampling power of AC, different sampling parameters (SP)