Table 2.

The MM-GBSA ΔG_bind and its energy components (kcal/mol).

Energy Component	ΔGbind (kcal/mol)
ΔEvdW	−38.99 ± 0.29
ΔEele	−12.95 ± 0.55
ΔGgas	−51.94 ± 0.68
ΔGsolv	24.69 ± 0.53
ΔGbind	−8.74 ± 0.32
ΔGExp a	−10.13 ± 0.88

^a Experimental binding free energies (ΔG_Exp) was converted from the IC₅₀ value using the Cheng-Prusoff equation of ΔG_Exp = RTIn(IC₅₀) [41].