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. 2018 Jun 4;13(6):e0198484. doi: 10.1371/journal.pone.0198484

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