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Components of the MM-GBSA binding energies for 340- and darunavir- SARS-CoV-2 main protease (Mpro) complexes over 100 ns MD simulations.
| Compound Name | Estimated MM-GBSA Binding Energy (kcal/mol) | ||||||
|---|---|---|---|---|---|---|---|
| ΔEvdw | ΔEele | ΔEGB | ΔESUR | ΔGgas | ΔGSolv | ΔGbinding | |
| Bislatumlide A (340) | −56.1 | −27.7 | 45.6 | −6.6 | −83.8 | 39.0 | −44.8 |
| Darunavir | −47.4 | −15.1 | 33.8 | −6.2 | −62.5 | 27.7 | −34.8 |
