TABLE I.
Simulations performed in the present study. The aggregated simulation time is 186 μs.
| Simulation | Description | Time | Atoms (K) |
|---|---|---|---|
| WT | Wild type α-synuclein equilibration, 10 simulations for 3 μs each, starting from 10 conformations. | 3 μs × 10 | 12 |
| A30P | A30P mutant equilibration same as in case of WT. | 3 μs × 10 | 12 |
| A53T | A53T mutant equilibration, same as in case of WT. | 3 μs × 10 | 12 |
| Hairpin | Wild type α-synuclein β-hairpin region (region 36-55) equilibration, 10 simulations for 3 μs each, starting from each from a separate conformation. | 3 μs × 10 | 3.6 |
| Hairpin with salt | Wild type α-synuclein β-hairpin region (region 36-55) equilibration in the presence of 0.15M NaCl salt, same as in case of hairpin. | 3 μs × 10 | 3.6 |
| HairpinG47V | G47V mutant β-hairpin region (region 36-55) equilibration, same as in case of hairpin. | 3 μs × 10 | 3.6 |
| InteractionWT | Wild type α-synuclein equilibration, starting from the center structure of the conformational ensemble containing the β-hairpins (region 38-53) in contact with C-terminus (1B) (region 118-130, VDPDNEAYEMPSE) | 0.2 μs × 10 | 12 |
| InteractionA30P | A30P mutant equilibration, same as in case of InteractionWT. | 0.2 μs × 10 | 12 |
| InteractionA53T | A53T mutant equilibration, same as in case of InteractionWT. | 0.2 μs × 10 | 12 |