Table 1.
List of Molecular Dynamics Simulations Performed
| Simulation | T [°C] | Length [μs] | Peptides [Number] | Peptides/Lipid | Lipid Composition | Number of Peptide Translocations |
|---|---|---|---|---|---|---|
| DMPC-393K | 120 | 37.2 | 8 | 1/22 | DMPC | 1 |
| DMPC-413K | 140 | 19.6 | 8 | 1/22 | DMPC | 1 |
| DMPC-433K-1 | 160 | 10.7 | 8 | 1/22 | DMPC | 1 |
| DMPC-433K-2 | 160 | 11.0 | 8 | 1/22 | DMPC | 3 |
| DMPC-453K | 180 | 5.5 | 8 | 1/22 | DMPC | 2 |
| DMPC-DMPG-413K-1 | 140 | 12.6 | 9 | 1/21 | DMPC/DMPG 3:1 | 1 |
| DMPC-DMPG-413K-2 | 140 | 13.0 | 9 | 1/21 | DMPC/DMPG 3:1 | 2 |
Bilayer were fully hydrated (∼36 waters/lipid) in a salt concentration of 0.1 M NaCl. The total simulation time was 110 μs.