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MM-PBSA thermodynamics of EC1-2 cis-dimer formation (kcal/mol)
| Dimerization | ΔH | −TΔS | ΔG |
|---|---|---|---|
| 2 × C3 → D6 | −84 | 55 | −29 |
| 2 × C0 → D0 | 100 | 48 | 148 |
| 2 × C3 → D6 (without ions) | −27 | - | - |
| 2 × C3 → D6 (without CA3) | −99 | - | - |
| 2 × C3 → D6 (with K+ ions) | −65 | - | - |
The last three lines of the table refer to values obtained with snapshots from the C3 and D6 simulations after removal of all the calcium ions, after removal of the calcium at position CA3, or after replacing all the calcium ions with potassium.
