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The STUN-BH-DMD simulation parameters for the MARTINI CG model.
| Simulation parameters | Value or number |
|---|---|
| Density | 1.04 g/cm2 |
| Simulation box (lx* ly* lz) | 119.2 Å*129.2 Å*172.7 Å |
| Dielectric constant | 15 |
| Time step size (MD and DMD) | 10.0 fs |
| Temperature (MD and DMD) | 600 K |
| AptEPA | 110 beads |
| EpCAM | 1068 beads |
| Standard water (P4) | 19,852 beads |
| Antifreeze (BP4) | 2206 beads |
| Cation (Qd) | 20 beads |
