Table 4. Binding Free Energies of the Complexes Calculated by Implying the MM/GBSA Module.

energy components	AKT1	EGFR
ΔEvdW	–57.44 ± 0.47	–58.29 ± 0.37
ΔEele	1.01 ± 0.20	0.23 ± 0.38
ΔEGB	19.12 ± 0.22	16.92 ± 0.40
ΔEsurf	–6.06 ± 0.03	–5.87 ± 0.02
ΔGgas	–56.43 ± 0.49	–58.05 ± 0.48
ΔGsolv	13.05 ± 0.22	11.05 ± 0.40
ΔGtotal	–43.37 ± 0.52	–47.00 ± 0.35