Table 12 The table organizes the binding free energy components calculated using the MM/GBSA and MM/PBSA methods for the interaction between Terpinen-7-al Isomers and A. baumannii β-lactamase.
Energy component (kcal/mol) | α-Terpinen-7-al-β-lactamase | γ-Terpinen-7-al-β-lactamase |
|---|---|---|
Gas Phase Energy (ΔG < sub> gas</sub> ) | ||
van der Waals (ΔE < sub> vdW</sub> ) | −31.7996 | −23.826 |
Electrostatic (ΔE < sub> ele</sub> ) | −12.7364 | −11.525 |
Total Gas Phase Energy | −31.536 | −30.351 |
Solvation Free Energy (ΔG < sub> sol</sub> ) | ||
Polar Contribution (ΔG < sub> ele</sub> ) | ||
GB Model | 17.6492 | 15.3953 |
vPB Model | 26.0251 | 23.8991 |
Nonpolar Contribution (ΔG < sub> nonpol</sub> ) | −5.8685 | −3.4607 |
Total Solvation Energy | 11.6492 | 11.9347 |
Final Predicted Binding Free Energy (ΔG < sub> pred</sub> ) | ||
GB Model (ΔG < sub> pred, GB</sub> ) | −37.8869 | −23.416 |
PB Model (ΔG < sub> pred, PB</sub> ) | −15.3705 | −12.121 |
