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Total Binding Free Energies Based on MM-PBSA and Their Component Energies for the Chosen Bioactive Molecules
| Complex | Van der Waals Energy (kJ/moL) | Electrostatic Energy (kJ/moL) | Polar Solvation Energy (kJ/moL) | SASA Energy (kJ/moL) | Total Binding Energy (kJ/moL) |
|---|---|---|---|---|---|
| LuxS–BAI | −119.436 ± 25.818 | −30.219 ± 20.521 | 133.519 ± 35.894 | −15.580 ± 2.544 | −31.716 ± 15.050 |
