Table 2 System and box sizes for the six different simulated conditions
Starting structure | Simulation box dimensions (Ã…) | Total number of atoms | Total number of water molecules | Salt concentration (mol/L) |
|---|---|---|---|---|
4DGPWT | 120.5 × 120.6 × 120.6 | 163,815 | 51,714 | 0.1 |
4DGPE76K | 120.5 × 120.6 × 120.6 | 163,832 | 51,718 | 0.1 |
6CRFWT | 120.7 × 120.8 × 120.7 | 164,436 | 51,921 | 0.1 |
6CRFE76K | 120.8 × 120.7 × 120.7 | 164,684 | 52,002 | 0.1 |
AlphaFold2WT | 116.1 × 116.1 × 115.9 | 146,273 | 45,876 | 0.1 |
AlphaFold2E76K | 116.1 × 116.1 × 115.9 | 146,164 | 45,838 | 0.1 |
