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Parameters calculated for both the systems obtained after 50 ns MD simulations
| Average RMSD (nm) | Average RMSF (nm) | Average Rg (nm) | Average SASA (nm2) | Kinetic Energy kJ/mol | Enthalpy kJ/mol | Volume (nm3) | Potential energy kJ/mol | Density (kg/m3) | |
|---|---|---|---|---|---|---|---|---|---|
| SARS-CoV-2 Mpro | 0.323616 | 0.168463 | 2.14602 | 134.6 | 229233 | −118960 | 927.87 | −1418890 | 1015.91 |
| SARS-CoV-2 Mpro-SRT2183 complex | 0.325814 | 0.189153 | 2.15737 | 136.1 | 159964 | −722497 | 664.01 | −882501 | 1003.13 |
