The accuracy of the P-score predictions was then assessed by comparing the highest P-score structure for each ligand with its respective crystallographic reference, computing the rootmean-square deviations (RMSD) of nonhydrogen atomic coordinates. Selected binding poses for each ligand in each SuMD simulation system, starting from both holo-closed or apoopened P-loop conformation, shows an RMSD from the reference structure that falls below 2 Å, with the lowest being 0.6 Å and the highest of 1.6 Å, (Figure ).