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| No. of row | Initial composition (no. of molecules) | Simulation box size (nm3) | Inserted molecules (no. of molecules) | Running time (ns) |
|---|---|---|---|---|
| 1 | ZIF-8 (1) | 7 × 7 × 7 | DOX (10) | 200 |
| 2 | ZIF-8 (1) + DOX (10) | 8 × 8 × 8 | EGCG (10) | 300 |
| 3 | ZIF-8 (1) | 7 × 7 × 7 | EGCG (10) | 105 |
| 4 | ZIF-8 (1) + EGCG (10) | 8 × 8 × 8 | DOX (10) | 300 |
| 5 | ZIF-8 (1) | 7 × 7 × 7 | DOX (5) + EGCG (5) | 300 |
