Comparison of the relative binding free energies (ΔΔGbind) calculated from experiments or MD simulations.

The experimental values were estimated from the corresponding Km values according to the formula ΔG = kBT ln Km. All ΔΔGbind values are reported relative to d-glucose, which was set to zero. Moreover, the ΔΔGbind values for pose A and pose B were not averaged, because the preference of the reference states for a certain pose is unknown.Comparison of the relative binding free energies (ΔΔGbind) calculated from experiments or MD simulations.