Table 1.

Energetics (kcal/mol) of formation of various 3a and 3b oligomers from 2-ns molecular dynamics in vacuum

	Evdw	ΔEvdw	Eele	ΔEele	Evdw+ Eele	ΔEvdw+ ΔEele
Monomer
3a	6 ± 3		−310 ± 4		−304
3b	7 ± 4		−646 ± 8		−639
Dimer. No. of edge interfaces = 1; stacked interfaces = 1
3a B	11 ± 2	−1	−626 ± 4	−6	−615	−7
3a A	9 ± 2	−3	−624 ± 4	−4	−615	−7
3a S	−29 ± 4	−41	−618 ± 6	2	−647	−39
3b B	9 ± 3	−5	−1,305 ± 7	−13	−1,296	−18
3b S	−16 ± 6	−30	−1,294 ± 12	−2	−1,310	−32
Trimer. No. of edge interfaces = 3; stacked interfaces = 2
3a B	16 ± 6	−2	−958 ± 9	−28	−942	−30
3a A	12 ± 6	−6	−950 ± 9	−20	−938	−26
3a S	−66 ± 5	−84	−928 ± 7	2	−994	−82
3b B	12 ± 4	−9	−1,981 ± 8	−43	−1,969	−52
3b S	−40 ± 7	−61	−1,943 ± 15	−5	−1,983	−66
Tetramer. No. of edge interfaces = 5; stacked interfaces = 3
3a B	21 ± 7	−3	−1,292 ± 10	−52	−1,271	−55
3a A	15 ± 7	−9	−1,278 ± 10	−38	−1,263	−47
3a S	−104 ± 6	−128	−1,239 ± 8	1	−1,343	−127
3b B	18 ± 8	−10	−2,652 ± 17	−68	−2,634	−78
3b S	−64 ± 9	−92	−2,593 ± 10	−9	−2,657	−101
Hexamer. No. of edge interfaces = 10; stacked interfaces = 5
3a B	30 ± 9	−6	−1,973 ± 13	−113	−1,943	−119
3a A	18 ± 8	−18	−1,948 ± 13	−88	−1,930	−106
3a S	−181 ± 8	−217	−1,861 ± 10	−1	−2,042	−218
3b B	24 ± 10	−18	−4,014 ± 21	−138	−3,990	−156
3b S	−112 ± 11	−154	−3,892 ± 23	−16	−4,004	−170
Dodecamer. No. of edge interfaces = 30; stacked interfaces = 11
3a B	55 ± 14	−17	−4,087 ± 20	−367	−4,032	−384
3a A	21 ± 13	−51	−4,018 ± 20	−298	−3,997	−349
3a S	−410 ± 11	−482	−3,727 ± 15	−7	−4,137	−489
3b B	35 ± 15	−49	−8,171 ± 31	−419	−8,136	−468
3b S	−257 ± 16	−341	−7,793 ± 34	−41	−8,050	−382

E_vdw, van der Waals energy; E_ele, electrostatic energy; multimer interactions A, B, and S, edge mode A, B, and stacked, respectively.