Table 2. Structural characteristics for small aggregates as a function of temperature.
| Population | |||||||||
| 222.5 K | 235.8 K | 250.8 K | 266.7 K | 283.4 K | 300 K | 313.8 K | |||
| Trimer | Configuration types (%)(a) | 3 | 96.3 | 100 | 98.2 | 98.2 | 92.6 | 13 | 1.9 |
| 2 1 | 3.7 | 0 | 1.8 | 1.8 | 1.9 | 22.2 | 9.2 | ||
| 1 1 1 | 0 | 0 | 0 | 0 | 5.5 | 64.8 | 88.9 | ||
| % parallel(b) | 45.4 | 39.8 | 22.2 | 12 | 6.5 | 7.4 | 0 | ||
| % antiparallel(b) | 54.6 | 60.2 | 77.8 | 88 | 88 | 24.1 | 5.6 | ||
| % fully parallel sheets(c) | 0 | 0 | 1.9 | 0 | 0 | 21.1 | 0 | ||
| % fully antiparallel sheets(c) | 9.3 | 20.4 | 57.4 | 75.9 | 86.3 | 68.4 | 50 | ||
| % mixed sheets(c) | 90.7 | 79.6 | 40.7 | 24.1 | 13.7 | 10.5 | 50 | ||
| β-sheet content (%)(d) | 72.4 | 70.6 | 66.6 | 61.6 | 55.1 | 33.3 | 28.3 | ||
| % Strands in-register/out-of-register by 1 residue(e) | 51.9/46.3 | 47.2/48.2 | 47.2/38.9 | 38.0/43.5 | 17.7/45.1 | 21.1/42.1 | 33.3/41.7 | ||
| Dodecamer | Configuration types (%)(a) | 7 5 | 0 | 4.5 | 9.8 | 54.1 | 75.2 | 34.6 | 0 |
| 7 4 1 | 30.8 | 33.1 | 12.8 | 1.5 | 0.8 | 1.5 | 0 | ||
| 8 4 | 0 | 11.3 | 38.4 | 36.8 | 5.3 | 1.5 | 0 | ||
| 12 | 66.9 | 7.5 | 9 | 0.8 | 1.5 | 0.8 | 0 | ||
| 11 1 | 2.3 | 15 | 9 | 3 | 1.5 | 0.8 | 0 | ||
| 10 1 1 | 0 | 9 | 6 | 0 | 3 | 1.5 | 0 | ||
| % parallel(b) | 32.3 | 31.3 | 40.9 | 47.9 | 41.9 | 37.9 | 17.1 | ||
| % antiparallel(b) | 60.2 | 48.4 | 45.8 | 46.7 | 49.5 | 41.1 | 16 | ||
| % fully parallel sheets(c) | 0 | 0.4 | 1.2 | 0.4 | 0.8 | 15.3 | 22.6 | ||
| % fully antiparallel sheets(c) | 6.3 | 10.8 | 6.2 | 2.3 | 2.7 | 11.4 | 21.8 | ||
| % mixed sheets(c) | 93.7 | 88.8 | 92.6 | 97.3 | 96.5 | 73.3 | 55.6 | ||
| β-sheet content (%)(d) | 75.8 | 59.1 | 61.7 | 63.5 | 61.8 | 43.8 | 11.4 | ||
| % Strands in-register/out-of-register by 1 residue(e) | 52.5/27.1 | 33.5/46.3 | 39.2/41.7 | 44.7/43.4 | 38.8/54.0 | 30.6/45.6 | 29.5/39.7 | ||
Temperatures above 313.8 K are not displayed here since they are populated essentially by conformations with random coil monomers with no secondary structure. The percentages are calculated over all the structures obtained in the last 40 ns (trimer) and in the last 100 ns (dodecamer) of the OPEP REMD simulations, where the systems have converged.
The dominant configuration types (as described in the OPEP Analysis and Structure Selection section).
The average amount of parallel and anti-parallel strands in the β-sheets formed. The sum of parallel and antiparallel strands in a structure does not always total 100% if the structure sees strands in an undefined orientation, i.e. attached by only one hydrogen bond.
The average amount of fully parallel, fully antiparallel and mixed sheets.
The average amount of residues in a β conformation.
The average amount of strands in-register and out-of-register (by one residue) in β-sheets.