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Summary of peptide–membrane MD simulations performed under extreme pH conditions in this study
| System | Sequence | pH | Overall peptide charge | Lipid bilayer | Simulation time |
|---|---|---|---|---|---|
| μs | |||||
| K-segment | EKKGMTEKVMEQLPG | 4 | +3 | DOPC | 1 |
| DOPC:DOPS (4:1) | 1 | ||||
| DOPC:DPPC (1:1) | 1 | ||||
| 10 | −3 | DOPC | 1 | ||
| DOPC:DOPS (4:1) | 1 | ||||
| DOPC:DPPC (1:1) | 1 | ||||
| His–K-segment | VHEKKGMTEKVMEQLPGHHG | 4 | +6 | DOPC | 1 |
| DOPC:DOPS (4:1) | 1 | ||||
| DOPC:DPPC (1:1) | 1 | ||||
| 1010 | −3 | DOPC | 1 | ||
| DOPC:DOPS (4:1) | 1 | ||||
| DOPC:DPPC (1:1) | 1 |
