Table 2.

Predicted binding free energy by molecular dynamics (MD) simulations.

Complex	MM/GBSA ΔGGBTOT (kcal/moL)						RMSD (mean ± SD)
	25–29 ns	30–34 ns	35–39 ns	40–44 ns	45–49 ns	(mean ± SD)
IaAS1_alpha	−29.65	−30.26	−30.25	−28.87	−27.86	−29.38 ± 1.02	4.21 ± 0.13
IaAS1_beta	−26.06	−25.44	−24.40	−25.01	−24.60	−25.10 ± 0.67	4.92 ± 0.19
IaAS2_alpha	−21.29	−21.74	−21.14	−22.41	−23.16	−21.95 ± 0.84	3.61 ± 0.19
IaAS2_bet	−32.54	−32.86	−31.33	−30.98	−29.96	−31.54 ± 1.18	3.34 ± 0.16