Table 1.
The details of molecule systems in our DMD simulations, including the number of peptides (Npeptide), the corresponding dimension of the cubic simulation box, the number of DMD runs (Nrun), the length of each DMD simulations, and the accumulative total simulation times.
| hIAPP15–25, hIAPP19–29 and S20G mutants | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| N peptide | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 |
| Dimension, nm | 6.1 | 6.3 | 7.2 | 7.9 | 8.5 | 9.0 | 9.6 | 10 | 10.4 | 10.8 |
| N run | 10 | 10 | 10 | 10 | 10 | 10 | 10 | 10 | 10 | 10 |
| Time, ns | 300 | 300 | 300 | 300 | 300 | 300 | 300 | 300 | 300 | 300 |
| Total time, µs | 3.0 | 3.0 | 3.0 | 3.0 | 3.0 | 3.0 | 3.0 | 3.0 | 3.0 | 3.0 |
| hIAPP22–28, Aβ16–22, NACore | ||||||||||
| N peptide | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 |
| Dimension, nm | — | — | — | 7.9 | — | — | — | — | — | — |
| N run | — | — | — | 10 | — | — | — | — | — | — |
| Time, ns | — | — | — | 200 | — | — | — | — | — | — |
| Total time, µs | — | — | — | 2.0 | — | — | — | — | — | — |