Table 5.

Binding free energy profiles of the ligand-protein complexes.

Energy Components (kcal mol−1)	ZINC3939013-Site 1	ZINC27990463-Site 2
ΔEvdW	−49.93 ± 0.21	−43.19 ± 0.15
ΔEele	−213.0 ± 1.54	34.68 ± 0.54
ΔGgas	−262.9 ± 1.49	−8.51 ± 0.56
ΔGele,sol(GB)	214.2 ± 1.38	−21.65 ± 0.51
ΔGnp,sol	−7.5 ± 0.01	−6.4 ± 0.02
ΔGsol	206.7 ± 1.38	−28.05 ± 0.51
ΔH	−56.2 ± 0.19	−36.56 ± 0.26
TΔS	−3.5 ± 0.02	3.99 ± 0.1
ΔGbind	−52.7 ± 0.26	−32.57 ± 0.17