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

Table 3

Initial conformations of calmodulin 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	1cfd			1cll			2f3y
ID	lRMSD (Å)	TM-score	GDT_TS (%)	lRMSD (Å)	TM-score	GDT_TS (%)	lRMSD (Å)	TM-score	GDT_TS (%)
1cfd	6.70	0.57	56	6.48	0.60	50	8.20	0.44	38
1cll	5.84	0.50	43	2.38	0.84	78	6.24	0.53	54
2f3y	6.7	0.47	40	2.50	0.82	74	2.87	0.77	73