Table 1 FLAPS optimization results

System	LAO protein (holo to apo)			Adenylate kinase (open to closed)
Seed	1790954	1791104	1791106	1795691	1798723	1810891
ρ	−0.94	−0.87	−0.87	−0.85	−0.81	−0.74
f^min	−2.34	−1.79	−1.99	−1.42	−1.57	−1.62
f^max	8.32	5.86	4.41	6.92	9.05	7.47
Best simulation in terms of OF
k_χ	2.170 × 10⁻¹⁰	3.339 × 10⁻¹¹	5.081 × 10⁻¹¹	1.969 × 10⁻⁹	1.970 × 10⁻⁹	1.819 × 10⁻⁹
T	13.19	28.82	11.06	16.90	10.56	10.09
GDT^med	70.59	69.22	69.44	63.20	63.78	63.55
Best simulation in terms of GDT^med
GDT^med	70.69	69.54	70.69	63.78	63.78	63.90
\(f\left({\text{GDT}}^{\text{med}}\right)\)	−2.03	−1.73	−1.55	−1.28	−1.57	−1.59
k_χ	3.001 × 10⁻¹⁰	3.422 × 10⁻¹¹	4.190 × 10⁻¹⁰	2.030 × 10⁻⁹	1.970 × 10⁻⁹	2.170 × 10⁻⁹
T	11.98	29.63	10.03	10.84	10.56	10.23

For each protein system, the best three runs are listed. OF, objective function f; ρ, Pearson correlation of OF and median global distance test; k_χ, bias weight; T, temperature; GDT^med, median global distance test (total score).

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