Basin Hopping as a General and Versatile Optimization Framework for the Characterization of Biological Macromolecules

Table 4

Initial conformations of adenylate kinase are in the rows, whereas goal conformations are denoted in the columns. Three measurements, lowest lRMSD, highest TM-score, and highest GDT_TS scores to any of the goal conformations, are reported over the 10 trajectories started from each initial conformation.

PDB	1dvr		2aky		2ak3		4ake
ID	TM-score	GDT_TS (%)	TM-score	GDT_TS (%)	TM-score	GDT_TS (%)	TM-score	GDT_TS (%)
1dvr	0.99	99	0.83	74	0.41	25	0.32	20
2aky	0.84	76	1.00	100	0.44	28	0.31	18
2ak3	0.41	25	0.44	28	0.99	99	0.39	25
4ake	0.31	18	0.29	17	0.41	26	1.00	100