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List of dynamic parameters and interaction energies observed in free and DZN bound HbA averaged over the last 3ns of the simulation. RMSD and Rg are averaged over the last 3ns of the simulation while the interaction energies are averaged over last 2ns of the simulation.
| RMSD (nm) | Rg (nm) | Coulombic Interaction (kcal/mole) |
LJ Interaction (kcal/mole) |
|
|---|---|---|---|---|
| HbA | 0.53 ± 0.034 | 2.43 ± 0.01 | ||
| HbA-DZN complex | 0.56 ± 0.09 | 2.45 ± 0.035 | −9.95 ± 3.85 | −17.66.± 4.5 |
