Table 1. Binding free energies (kcal/mol) and their components of the maltose/WT, maltose/N226P, maltose/H227Y, and maltose/N226P-H227Y complexes.
| System | ΔEvdW | ΔEele | ΔH (a) | ΔGpol | ΔGnp | ΔGsolv (b) | ΔStot | -TΔStot | ΔGbind (c) | SEM of ΔGbind |
|---|---|---|---|---|---|---|---|---|---|---|
| Maltose/WT | -36.5 | -82.8 | -119.3 | 85.4 | -6.4 | 79.0 | -0.080 | 24.9 | -15.4 | 2.6 |
| Maltose/N226P | -38.6 | -113.5 | -152.1 | 102.1 | -6.4 | 95.7 | -0.090 | 28.0 | -28.4 | 0.7 |
| Maltose/H227Y | -31.6 | -82.1 | -113.7 | 81.7 | -5.1 | 76.5 | -0.079 | 24.6 | -12.6 | 1.1 |
| Maltose/N226P-H227Y | -27.9 | -76.7 | -104.6 | 80.6 | -5.2 | 75.5 | -0.081 | 25.2 | -3.9 | 3.2 |
a) ΔH = ΔEvdW+ ΔEele
b) ΔGsolv = ΔGpol+ ΔGnp
c) ΔGbind = ΔEvdW+ΔEele+ΔGsolv-TΔStot