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Molecular energy data of compound 3: 3C-protease, 3: 3CLpro and 3: RdRp complexes
| Energy components (kJ/mol) | Comp.3:3C-protease | Comp.3:3CLpro | Comp.3:RdRp |
|---|---|---|---|
| van der waal energy (ΔGvdW) | –143.52 | – 153.21 | – 170.081 |
| Electrostatic energy (ΔGele) | –33.25 | – 35.21 | – 42.52 |
| Polar solvation energy (ΔGps) | 117.06 | 124.06 | 148.261 |
| SASA energy (ΔGsasa) | –13.42 | – 12.35 | – 18.3 |
| Binding energy (ΔGbinding) | –73.13 | – 76.71 | – 82.64 |
