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MD parameters calculated for SphK1 and SphK1-quercetin systems after 100 ns MD simulation.
| Complex | RMSD (nm) | RMSF (nm) | Rg (nm) | SASA (nm2) | Kinetic energy (kJ/mol) | Enthalpy (kJ/mol) | Volume (nm3) | Density (g/l) |
|---|---|---|---|---|---|---|---|---|
| SphK1 | 0.37 | 0.13 | 1.96 | 145.61 | 145288 | −744675 | 595.17 | 1028.44 |
| SphK1-Quercetin | 0.38 | 0.14 | 2.03 | 153.09 | 143877 | −736800 | 589.42 | 1029.22 |
