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. Author manuscript; available in PMC: 2020 Feb 1.
Published in final edited form as: Eur J Med Chem. 2018 Nov 23;163:320–332. doi: 10.1016/j.ejmech.2018.11.056

Table 4.

MM/PBSA binding energies (kcal/mol) for Smo:ligand complexes.

PSZ 1 19
ΔGbinding −27.90 ± 4.9a −39.41 ± 4.3 −36.07 ± 6.5
ΔGvdw −57.96 ± 5.2 −67.79 ± 3.3 −68.13 ± 4.2
ΔGelect −11.07 ± 3.2 −8.08 ± 2.8 −18.64 ± 3.2
ΔGpolar 47.67 ± 7.1 43.95 ± 7.5 58.11 ± 8.7
ΔGnonpolar −6.54 ± 0.4 −7.48 ± 0.2 −7.41 ± 0.3
a

All values are kcal/mol.