Table 6 Binding free energy components along with standard deviation for the protein-ligand complexes for the last 20 Ns of the MD simulation.

From: Machine learning assisted in Silico discovery and optimization of small molecule inhibitors targeting the Nipah virus glycoprotein

Compound

ΔVDWAALS

ΔEEL

ΔEGB

ΔESURF

ΔGGAS

ΔGSOLV

ΔTOTAL

Control

−38.09 ± 3.04

−12.66 ± 2.91

34.09 ± 2.67

−4.99 ± 0.40

−50.75 ± 4.37

29.1 ± 2.41

−21.64 ± 2.57

138,567,123

−31.31 ± 3.00

−18.87 ± 5.12

30.61 ± 4.18

−4.47 ± 0.30

−50.18 ± 5.62

26.14 ± 4.16

−24.04 ± 3.29

5,279,171

−23.25 ± 3.23

−8.86 ± 8.38

20.63 ± 4.86

−3.26 ± 0.44

−32.12 ± 7.41

17.37 ± 5.03

−14.74 ± 3.42

129,130,827

−29.47 ± 4.03

−10.77 ± 13.06

23.55 ± 11.55

−3.48 ± 0.46

−40.24 ± 11.67

20.07 ± 11.74

−20.17 ± 3.78

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