Table 2.
Systems Simulated
| System | Atoms | Waters | Ions | Duration (μs) | Dimensions: x, y, z (Å) |
|---|---|---|---|---|---|
| Melittin | 47,655 | 6967 | 30 Cl− | 10 | 85.0, 85.0, 74.0 |
| MelP5 | 49,170 | 7548 | 12 Cl− | 10 | 84.2, 84.2, 77.0 |
| pHD15, pH 7 | 49,110 | 7518 | 36 K+ | 10 | 84.2, 84.2, 77.2 |
| pHD15, low pH | 49,131 | 7517 | 12 Cl− | 10 | 84.2, 84.2, 77.2 |
| pHD15, very low pH | 48,963 | 7457 | 18 Cl− | 20 | 86.0, 86.0, 77.1 |
| mac70, pH 7 | 49,257 | 7541 | 6 K+ | 10 | 84.8, 84.8, 77 |
| mac70, low pH | 49,227 | 7523 | 12 Cl− | 10 | 84.8, 84.8, 77 |
| mac70, very low pH | 48,903 | 7411 | 18 Cl− | 10 | 86.5, 86.5, 76.1 |
| MelP5_Δ6, low pH | 48,792 | 7436 | 0 | 10 | 85.5, 85.5, 77.6 |
| MelP5_Δ6, very low pH | 48,783 | 7429 | 6 Cl− | 20 | 86.1, 86.1, 76.9 |
All contain six peptides and 180 POPC lipids.