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The average conformational energy, total energy, number of H-bonds and average distance of H-bond in two simulations. (A) Protease alone surrounded by ions and water molecules and (B) protease with drug surrounded by ions and water.
| System | Conformational Energy (kJ/mol) | Total Energy (kJ/mol) | Number of H-bonds | Average distance (Å) of H-bond |
|---|---|---|---|---|
| Protease (A) | 17203.87 | −1.656 x 106 | 232 | 2.05 |
| Protease + drug (B) | 17394.47 | −1.1649 x 106 | 243 | 2.07 |
