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Average values of the RMSD, RMSF, Rg, SASA and the total number of intermolecular hydrogen bonds formed during MD simulation for different systems.
| System | RMSD (nm) | RMSF (nm) | Rg(nm) | SASA (nm2) | Total number of H-bonds formed |
|---|---|---|---|---|---|
| Mpro (unligated) | 0.309 | 0.1937 | 2.195 | 151.4483 | 547 |
| Mpro-darunavir | 0.361 | 0.1952 | 2.197 | 151.1540 | 550 |
| Mpro-lopinavir | 0.371 | 0.1948 | 2.196 | 151.2825 | 551 |
| Mpro-anisotine | 0.262 | 0.1791 | 2.221 | 155.5451 | 555 |
