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