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Calculated MM/PBSA binding free energy in kcal.mol−1 for complex mTOR carvacrol.
| Energy contribution | Value (kcal·mol−1) |
|---|---|
| ΔGvdwa | −9.28 ± 1.46 |
| ΔGElectrb | −0.38 ± 0.70 |
| ΔGPolarc | 3.85 ± 1.46 |
| ΔGSASAd | −2.21 ± 0.14 |
| ΔGbinde | −18.03 ± 1.57 |
aVan der Waals energy terms. bElectrostatic energy contribution. cPolar contributions between the solute and solvent to the solvation energy. dNonpolar solvation energy using the solvent accessible surface area. eΔGbind is the total free binding energy.
