complex

receptor

ligand

delta

$E_{vdW}$

−1891.20 (21.41)

−1831.65 (21.25)

−13.89 (2.41)

−45.65 (4.46)

$E_{ele}$

−16048.39 (104.00)

−16138.05 (104.12)

158.51 (4.74)

−68.84 (16.51)

$E_{GB}$

−4350.46 (84.59)

−4378.93 (84.47)

−62.88 (2.86)

91.35 (13.77)

$E_{surf}$

98.65 (1.90)

98.81 (1.81)

5.86 (0.10)

−6.03 (0.42)

$G_{gas}$

−17939.58 (103.13)

−17969.70 (102.70)

144.62 (5.05)

−114.50 (15.88)

$G_{solv}$

−4251.81 (83.99)

−4280.11 (83.89)

−57.02 (2.85)

85.32 (13.69)

$E_{gas}+G_{sol}$

−22191.40 (50.61)

−22249.81 (50.38)

87.60 (4.34)

−29.18 (4.20)

$T{S}_{total}$

2636.55 (8.30)

2581.41 (8.48)

82.06 (0.38)

−26.92 (4.13)

$\Delta G_{bind}^{cal}$

−2.26