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Average values for various parameters computed after 500 ns simulation trajectory analysis.
| System | RMSD (nm) | RMSF (nm) | Rg (nm) | SASA (nm2) | Intramolecular H-bonds |
|---|---|---|---|---|---|
| HDAC8 | 0.25 | 0.10 | 2.03 | 164.8 | 252 |
| HDAC8–droxinostat | 0.27 | 0.10 | 2.04 | 167.8 | 247 |
| HDAC8–radotinib | 0.23 | 0.11 | 2.01 | 164.2 | 251 |
| HDAC8–sertindole | 0.32 | 0.12 | 2.05 | 171.8 | 241 |
