Table 2.
Secondary structure contents of Aβ1-40 and Aβ1-42 dimers using enhanced sampling techniques starting from randomly chosen states. Values from simulations are computed using STRIDE.
| Aβ1-40 | Aβ1-42 | |||||||
|---|---|---|---|---|---|---|---|---|
| Ref. | Helix % | β-Strand % | Turn % | Random Coil % | α-Helix % | β-Strand % | Turn % | Coil % |
| 149b† | 10.5 | 38.6 | – | 50.9 | – | – | – | – |
| 20† | 0 | 12 | 28 | 60 | 11 | 3 | 26 | 60 |
| 195 | 1.3 ± 0.1 | 12.6 ± 0.1 | 50.7 ± 0.1 | 35.4 ± 0.1 | 4.4 ± 0.1 | 30.8 ± 0.1 | 32.4 ± 0.1 | 32.4 ± 0.1 |
| 202 | – | – | – | – | 0.9 ± 0.1 | 42.9 ± 0.7 | 33.0 ± 0.4 | 23.2 ± 0.8 |
| 203 | 0.1 ± 0.1 | 13.6 ± 1.6 | 40.6 ± 4.1 | 37.5 ± 5.0 | 0.0 ± 0.0 | 15.7 ± 1.9 | 39.2 ± 3.7 | 39.0 ± 4.9 |
| 204‡ | 0.5 ± 0.1 | 5.5 ± 0.8 | 43.5 ± 3.6 | 46.8 ± 4.1 | 0.9 ± 0.2 | 6.6 ± 0.8 | 40.1 ± 3.2 | 48.0 ± 3.8 |
| 207 | – | – | – | 8.4 ± 0.7 | 11.9 ± 0.6 | 51.2 ± 1.0 | 28.5 ± 0.8 | |
†
Circular dichroism-derived values using different sample preparations.
‡
MD values starting from the CG DMD structures of Ref. 203 and using OPLS-AA and SPC/E. Similar values are obtained using OPLS-AA and TIP3P.