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Summary of various accelerated molecular dynamics parameters.
| Simulations | Starting Conformation | Time (ns) | a1,a2 Total (kcal mol−1) |
b1,b2 Dihedral (kcal mol−1) |
Avg Boost (kcal mol−1) |
|---|---|---|---|---|---|
| Sim 1 | Unfolded | 936 | 0.16 | 4 | 11.21 |
| Sim 2 | Folded N-terminal | 950 | 0.20 | 4.5 | 11.10 |
| Sim 3 | Folded with bent backbone | 897 | 0.20 | 4.5 | 29.85 |
| Sim 4 | unfolded | 1000 | 0.20 | 4.5 | 24.09 |
| Membrane-sim 1 | Hexamer with efz = 0.180 | 300 | 0.16 | 4 | 31.71 |
| Membrane-sim 2 | Hexamer with efz = 0.080 | 300 | 0.16 | 4 | 22.60 |
