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Summary of the simulations performed in this study
| Model | No. atom peptide/ No. atom water/Cl− | Box dimension (Å3) | Simulation time (ns) | T(K) |
|---|---|---|---|---|
| NT4-Nterm | 227/23991/1 | 62 × 62 × 62 | 200 | 300 |
| NGF-Nter | 240/23952 | 62 × 62 × 62 | 200 | 300 |
| QK-peptide | 280/32103/2 | 69 × 69 × 69 | 200 | 300 |
