Table 1 MM-GBSA and MM-PBSA net binding energy of the compounds/control presented for each energy component.

From: Integrated computer-aided drug design and biophysical simulation approaches to determine natural anti-bacterial compounds for Acinetobacter baumannii

Compound

ΔG binding

ΔG electrostatic

ΔG bind van der Waals

ΔG bind gas phase

ΔG polar solvation

ΔG non polar solvation

ΔG solvation

MM-GBSA

Top-1

−24.15

−20.81

−30.18

−50.99

30.51

−3.67

26.83

Top-2

−28.44

−24.38

−24.87

−49.25

24.15

−3.33

20.81

Top-3

−22.44

−19.03

−27.51

−46.54

27.65

−3.54

24.10

Control

−12.95

−11.41

−26.02

−37.43

26.00

−1.52

24.48

MM-PBSA

Top-1

−13.82

−20.81

−30.18

−50.99

50.68

−13.51

37.17

Top-2

−12.65

−24.38

−24.87

−49.25

44.06

−7.21

36.85

Top-3

−14.41

−19.03

−27.51

−46.54

50.71

−18.58

32.13

Control

−5.75

−10.00

−22.00

−32.00

27.25

−1.00

26.25