complex

receptor

ligand

delta

$E_{vdW}$

−1890.71 (20.30)

−1829.72 (20.08)

−11.11 (1.87)

−49.88 (3.86)

$E_{ele}$

−16276.67 (119.30)

−16229.67 (119.10)

−37.58 (5.89)

−9.42 (10.66)

$E_{GB}$

−4278.95 (109.43)

−4283.79 (108.88)

−21.44 (1.92)

26.27 (7.98)

$E_{surf}$

95.59 (1.58)

96.57 (1.56)

4.90 (0.04)

−5.88 (0.39)

$G_{gas}$

−1883.83 (128.47)

−1911.16 (127.58)

86.64 (7.30)

−59.31 (10.33)

$G_{solv}$

−4183.37 (108.67)

−4187.22 (108.16)

−16.54 (1.91)

20.39 (7.91)

$E_{gas}+G_{sol}$

−6067.19 (47.39)

−6098.38 (47.18)

70.11 (6.70)

−38.92 (4.13)

$T{S}_{total}$

2621.21 (7.74)

2571.88 (7.61)

73.15 (0.16)

−23.82 (3.52)

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

−15.10