Table 1. The sequences of the six in silico discovered peptide pairs, their associated scores (Γ_score), binding free energies per peptide ($\mathbf{\Delta }{\tilde{\mathit{G}}}_{\mathbf{\text{binding}}}$), intrinsic self-aggregation propensities per peptide (${\tilde{\mathit{P}}}_{\text{agg}}$), the DMD/PRIME20 simulation results, and the TEM-observed results (unit: kcal/mol).

Designs 1 to 3 result from setting λ = 3.0, while designs 4 to 6 result from setting λ = 4.0.

Designs		Sequences and sites											Γscore	$\mathrm{\Delta }{\tilde{G}}_{\text{binding}}$	${\tilde{P}}_{\text{agg}}$	DMD/ PRIME20	TEM
		1	2	3	4	5	6	7	8	9	10	11
1	Peptide A	K	K	K	M	K	V	K	V	N	T	T	−25.40	−25.07	−0.11	Multilayer fibril	Short nanofiber
	Peptide B	T	N	T	A	D	F	E	F	E	E	D
2	Peptide A	K	K	K	V	K	V	K	F	T	T	N	−25.35	−24.93	−0.14	Multilayer fibril	Long nanofiber
	Peptide B	T	N	T	V	D	F	E	Y	E	E	D
3	Peptide A	K	K	K	W	K	M	K	A	T	N	T	−26.85	−25.87	−0.33	Random coils	Not performed
	Peptide B	T	N	T	V	E	V	E	L	D	D	D
4	Peptide A	K	K	K	V	K	V	K	V	N	T	T	−25.62	−25.16	−0.12	Multilayer fibril	Long nanofiber
	Peptide B	T	N	T	A	E	F	E	F	E	E	D
5	Peptide A	K	K	K	V	K	V	K	V	N	T	T	−25.80	−25.62	−0.05	Multilayer fibril	Aggregated fibrils
	Peptide B	T	N	T	M	D	F	E	Y	E	E	D
6	Peptide A	K	K	K	V	K	Y	T	F	K	N	T	−25.93	−25.21	−0.18	Long two-layer fibril	Nonfibrillar aggregates
	Peptide B	T	N	T	M	E	V	D	F	D	E	D