Table 1. Binding free energies and their components for sucrose/WT, maltose/WT, sucrose/MT, and maltose/MT complexes.
System | Binding free energy and its components (kcal/mol) | |||||||
---|---|---|---|---|---|---|---|---|
ΔEvdw | ΔEele | ΔGpol | ΔGnp | a)ΔGsolv | -TΔStot | b)ΔGbind | s.e.m. of ΔGbind | |
Sucrose/WT | -30.1 | -114.9 | 110.9 | -6.1 | 104.8 | 24.0 | -16.2 | 1.2 |
Maltose/WT | -33.7 | -99.4 | 103.3 | -6.3 | 97.0 | 26.5 | -9.6 | 1.7 |
Sucrose/MT | -25.7 | -90.0 | 94.2 | -5.1 | 89.1 | 22.5 | -4.1 | 1.9 |
Maltose/MT | -29.7 | -114 | 107.3 | -6.0 | 101.4 | 24.0 | -18.4 | 1.2 |
aΔGsolv = ΔGpol + ΔGnp
bΔG = ΔEvdw + ΔEele + ΔGsolv—TΔStot