Table 1.

Binding energy (in kcal/mol) distribution for the two-fold model (JACS model) of ref. 15 and the one proposed by us in previous work¹⁸.

Interaction (kcal/mol)	Our model	JACS-model
vdW	−10.2 (5.7)	−280.3 (11.2)
E-elect	−2018.1 (278.6)	66.6 (16.4)
E-GB	1968.2 (267.8)	44.7 (14.8)
E-surf	−5.9 (0.8)	−32.3 (0.9)
Total	−66.0 (7.1)	−201.4 (12.6)

Each fibril fragment is made of two proto-fibrils with each six layers, see Fig. 3ac.