Table 1.
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 |
Evdw, van der Waals energy; Eele, electrostatic energy; multimer interactions A, B, and S, edge mode A, B, and stacked, respectively.