Table 3.

Binding free energies and energy components of AKT1 predicted by MM/GBSA.

System Name	AKT1/Crystal_Ligand	AKT1/MOL000359	AKT1/MOL005828
ΔEvdw	−68.07 ± 1.56	−63.71 ± 1.82	−52.51 ± 2.05
ΔEelec	−27.54 ± 5.60	−2.20 ± 2.46	−13.59 ± 3.53
ΔGGB	67.76 ± 4.99	26.24 ± 1.79	41.47 ± 4.22
ΔGSA	−8.88 ± 0.32	−7.50 ± 0.06	−6.42 ± 0.15
ΔGbind	−36.74 ± 1.68	−47.18 ± 2.18	−31.05 ± 1.84