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Summary of free energy calculations with the PDBePISA utility (Krissinel and Henrick, 2007). ΔG s, ΔG values in kcal/mol.
| Configuration | Contact | ΔG s | Hydrogen | Salt | ΔG |
|---|---|---|---|---|---|
| Area (nm2) | Solvation | Bonds | Bridges | (Total) | |
| Experimental | 8.43 | −4.5 | 14 | 1 | −10.81 |
| rigid shift/apta2 | 6.22 | 0.0 | 5 | 1 | −2.35 |
| docking/apta1 | 7.64 | −2.2 | 4 | 1 | −6.41 |
| docking/DNA | 3.57 | −5.0 | — | — | −5.00 |
| docking/apta2 | 5.92 | −7.2 | 2 | 4 | −8.68 |
