Table 1.
Details of equilibrium MD simulations (EMD) for different states of Aβ42 and αS.
| States | Simulation time (ns) | Complete unfolding time (ns) | α-helical content (%mean ± SD) |
|---|---|---|---|
| Aβ42 | |||
| Folded (CHARMM36/TIP3P) | 2014 | N/A | 50 ± 4 |
| Folded (CHARMM36/TIP4P) | 2018 | N/A | 52 ± 4 |
| Partially folded and Unfolded (CHARMM22*/TIP4P-D) | 2011 | 206 | 18 ± 6 |
| Partially folded and Unfolded (Amber ff03ws/TIP4P/2005) | 2020 | 1527 | 20 ± 4 |
| αS | |||
| Folded (CHARMM36/TIP3P) | 1540 | N/A | 44 ± 8 |
| Folded (CHARMM36/TIP4P) | 1411 | N/A | 37 ± 5 |
| Partially folded and Unfolded (CHARMM22*/TIP4P-D) | 1413 | 625 | 8 ± 6 |
| Partially folded and Unfolded (Amber ff03ws/TIP4P/2005) | 1488 | 1160 | 6 ± 6 |