Table 3.
Frequency (in % with SD) of contacts between selected amino-acid residues averaged over trajectories. A contact between two amino acid residues is counted if the Cβ atoms in the all-atom representation or centers of interactions in coarse-grained representations are within a 0.7 nm range.
| Amber ff19SB Aβ42 | Amber ff19SB Aβ42disul | Amber ff19SB Aβ42dyn-disul | SIRAH Aβ42 | SIRAH Aβ42disul | Martini Aβ42 | Martini Aβ42disul | |
|---|---|---|---|---|---|---|---|
| Q15-V36 | 12.54 ± 6.40 | 9.09 ± 9.94 | 1.55 ± 1.67 | 3.45 ± 2.65 | 0.00 ± 0.00 | 1.63 ± 0.35 | 7.11 ± 0.63 |
| L17-L34 (C17-C34) | 59.10 ± 29.75 | 100.00 ± 0.00 | 100.00 ± 0.00 | 43.35 ± 7.25 | 100.00 ± 0.00 | 5.39 ± 0.75 | 100.00 ± 0.00 |
| F19-I32 | 82.34 ± 10.27 | 58.20 ± 41.84 | 70.05 ± 36.89 | 25.72 ± 22.65 | 26.88 ± 36.38 | 12.02 ± 0.92 | 24.72 ± 1.09 |