| SARS-CoV-2 | Severe Acute Respiratory Syndrome Coronavirus 2 |
| Mpro | Main Protease |
| SGCMC | Semi-Grand Canonical Monte Carlo |
| MD | Molecular Dynamics |
| RMSD | Root-Mean Squared Deviation |
| RMSF | Root-Mean Squared Fluctuation |
| RG | Radius of Gyration |
| HB | Number of Hydrogen Bonds |
| SASA | Solvent Accessible Surface Area |
| RDF | Radial Distribution Function |
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