TABLE 3.

A list of van der Walls force (vdW) and electrostatic interaction (EEL) of enthalpy of COMP-fPrP_170–229 complexes.

COMP	Model	${\mathit{E}}_{\mathit{v}\mathit{d}\mathit{W}}^{\mathbf{0}}$ (kcal/mol)	Non-bonded contact	${\mathit{E}}_{\mathit{E}\mathit{E}\mathit{L}}^{\mathbf{0}}$ (kcal/mol)	${\mathit{E}}_{\mathit{E}\mathit{E}\mathit{L}}^{\mathbf{0}}$ /#H bond (kcal/mol)
1	A	−40.77 ± 3.03	9	-32.66 ± 4.63	−10.88
	B	−32.77 ± 2.42	7	-6.52 ± 2.86	−3.25
	C	−51.31 ± 3.09	10	-19.32 ± 7.39	−9.66
2	A	−52.35 ± 3.79	14	-40.18 ± 5.59	−20.09
	B	−66.87 ± 3.69	14	-50.65 ± 4.95	−16.88
	C	−56.78 ± 3.60	9	-56.04 ± 14.50	−7.01
3	A	−55.18 ± 3.65	10	-89.33 ± 10.83	−22.33
	B	−2.04 ± 3.64	1	-88.43 ± 4.95	−22.11
	C	−18.42 ± 6.06	5	-31.58 ± 15.94	−5.26
4	A	−56.03 ± 3.21	10	-64.62 ± 6.66	−16.16
	B	−50.78 ± 3.46	11	-36.45 ± 11.96	−9.11
	C	−58.69 ± 5.18	15	-52.39 ± 15.27	−13.10
5	A	−46.25 ± 3.83	10	-61.15 ± 7.18	−20.38
	B	−50.38 ± 3.72	7	-48.87 ± 6.57	−12.22
	C	−55.04 ± 3.48	12	-27.56 ± 9.57	−5.51
quercetin		−32.44 ± 3.36	5	-66.07 ± 6.52	−16.52