Free-energy differences (ΔG) of the 32 stereoisomers simulated in system PDH-SUG, with SUG bound to PDH according to pose A or pose B.

The reported ΔG were obtained by exponentially averaging the four selected MD simulations for each pose according to equation 9. The relative binding free energies (ΔΔGbind) were calculated by subtracting the ΔG in the MD simulation of system (see Table 1) from the ΔG in system PDH-SUG in the corresponding pose (this table). The improper dihedral code has the same pattern as mentioned in Table 1.Free-energy differences (ΔG) of the 32 stereoisomers simulated in system PDH-SUG, with SUG bound to PDH according to pose A or pose B.