complex

receptor

ligand

delta

$E_{vdW}$

−1875.55 (20.05)

−1820.55 (19.61)

−12.92 (2.10)

−42.08 (3.34)

$E_{ele}$

−16024.62 (125.74)

−16202.57 (125.52)

185.88 (4.10)

−7.92 (2.98)

$E_{GB}$

−4315.26 (102.56)

−4302.95 (102.74)

−33.15 (1.02)

20.84 (2.68)

$E_{surf}$

100.02 (1.73)

99.14 (1.66)

6.08 (0.06)

−5.19 (0.45)

$G_{gas}$

−2178.01 (121.58)

−1875.50 (121.01)

−252.50 (6.99)

−50.00 (4.98)

$G_{solv}$

−4215.24 (101.82)

−4203.81 (102.03)

−27.08 (1.01)

15.65 (2.50)

$E_{gas}+G_{sol}$

−6393.25 (48.81)

−6079.32 (48.12)

−279.58 (6.97)

−34.35 (3.85)

$T{S}_{total}$

2646.36 (9.50)

2580.93 (9.07)

89.06 (0.07)

−23.64 (2.94)

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

−10.71