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Different polar and nonpolar contributions to the binding free energies in MTX-IKCa and MTX-Kv1.2 complexes
| Complex | ΔEelec | ΔEvdW | ΔEinter | ΔΔGGB | ΔΔGSA | ΔG*binding |
|---|---|---|---|---|---|---|
| MTX-IKCa | -118.21 | -78.65 | -196.86 | 163.92 | -10.59 | -43.53 |
| MTX-Kv1.2 | -1577.51 | -74.06 | -1651.57 | 1616.66 | -10.55 | -45.46 |
Binding free energies (kcal/mol) were calculated using the MM-GBSA program in Amber-8.
