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Average energy contribution in kcal/mol of ligands bound to SARS-CoV-2 Mpro in kcal/mol.
| Type of energy | α-ketoamide 13b (Protomer A) | α-ketoamide 13b (Protomer B) | Amoxicillin (Protomer A) |
|---|---|---|---|
| van der Waal | −45.2 | −47.9 | −27.3 |
| Electrostatic | −4.5 | −8.2 | 12.9 |
| Polar solvation | 37.8 | 38.8 | 50.7 |
| SASA energy | −5.0 | −5.1 | −3.5 |
| Binding energy | -25.2 | -22.3 | 32.8 |
