Table 2. Binding Free Energies of All Four Complexes along with the Different Energy Components from the MM/GBSA Schemea.
| energy term | cCT/H-tetra | ET CT/H-tetra | cCT/A-penta | ET CT/A-penta |
|---|---|---|---|---|
| ΔGvdW | –35.4 (0.1) | –32.9 (0.1) | –42.8 (0.1) | –40.24 (0.1) |
| ΔGelec | –41.1 (0.1) | –39.1 (0.1) | –47.6 (0.1) | –45.6 (0.1) |
| ΔGpolar | 52.8 (0.1) | 48.2 (0.1) | 62.1 (0.1) | 58.4 (0.1) |
| ΔGnonpolar | –4.4 (0.0) | –4.2 (0.0) | –5.5 (0.01) | –5.1 (0.0) |
| –TΔS | 23.3 (1.6) | 25.3 (1.7) | 31.2 (2.1) | 29.9 (1.8) |
| ΔGbind | –4.8 (1.6) | –2.7 (1.7) | –2.6 (2.1) | –2.8 (1.8) |
| ΔGexp | –4.1 | –3.9 | –3.7 | –2.1 |
a
All values are given in kcal/mol.