Table 3. Energetic information from MD simulation.

Fibre	ΔEint* (kcal mol−1)	ΔEint,sol† (kcal mol−1)	ΔEint,sol/ΔEele	HBs/BTA‡	ΔEHBs§ (kcal mol−1)	ΔEsol|| (kcal mol−1)	ΔEsol/ΔEHBs
(1)	−38.1±5.8	−10.8±2.2	2.1	1.6	−2.6	−39.5	15.2
(2)	−34.8±5.2	−10.0±1.7	2.0	2.3	−3.7	−38.9	10.5
(2*)	−33.4±6.2	−9.6±2.3	2.0	2.0	−3.2	−40.3	12.6

^*Average pairwise interaction energy of the BTAs with the closest neighbours in the self-assembled structure.

^†Solvation term of ΔE_int(accounting for closest neighbours only).

^‡Number of persistent H-bonds per-BTA (Table 1) multiplied per two (each BTA interacts with two neighbours in the stacking).

^§Number of persistent stacking H-bonds per-BTA multiplied for the typical energy value of a peptide H-bond in water (−1.58 kcal mol⁻¹)37.

^||Solvation energy accounting for all BTAs in the fibre.