. 2019 Sep 19;20(18):4641. doi: 10.3390/ijms20184641

Table 1.

Doxycycline–Aβ fibrils (2MXU) binding energy from MM-PBSA. ΔG_EL represents the electrostatic interaction energy, ΔG_vdW the van der Waals interaction, ΔG_Sol-P the polar contribution to the solvation energy, ΔG_Sol-NP the non-polar contribution to the solvation energy, and ΔG_bind the total binding energy. All values are in kcal/mol.

Binding Site	ΔG_vdW	ΔG_EL	ΔG_Sol-P	ΔG_Sol-NP	ΔG_bind
M35	−39.4 ± 3.7	−19.7 ± 5.9	46.9 ± 6.7	−3.3 ± 0.2	−15.5 ± 3.4
I32–L34	−35.2 ± 2.5	−17.3 ± 4.8	38.7 ± 4.8	−3.2 ± 0.1	−16.8 ± 3.3
F19–L17	−44.9 ± 9.8	−15.7 ± 9.4	40.7 ± 5.5	−3.8 ± 0.4	−23.7 ± 5.0