Table 2. Composition of the Simulated Systems.
| TiO2 nanosurface | lipids | NH2O | ions | simulation box vectors, (nm) | simulation time (μs) |
|---|---|---|---|---|---|
| anatase(101) | 82 POPE | 11 785 | 94Na+ + 33Cl– | 7.08 × 6.94 × 12.45 | 1 + 5 |
| anatase(101) | 82 DMPC | 12 042 | 94Na+ + 33Cl– | 7.08 × 6.94 × 12.43 | 1 |
| anatase(100) | 76 POPE | 11 186 | 92Na+ + 31Cl– | 7.08 × 6.37 × 12.62 | 1 |
| anatase(100) | 76 DMPC | 11 313 | 92Na+ + 31Cl– | 7.08 × 6.37 × 12.52 | 1 |
| rutile(110) | 85 POPE | 12 025 | 97Na+ + 33Cl– | 7.14 × 7.29 × 12.20 | 1 |
| rutile(110) | 85 DMPC | 12 245 | 98Na+ + 34Cl– | 7.14 × 7.29 × 12.17 | 1 |
| rutile(101) | 82 POPE | 11 414 | 127Na+ + 32Cl– | 7.04 × 7.22 × 11.87 | 1 |
| rutile(101) | 82 DMPC | 11 642 | 127Na+ + 32Cl– | 7.04 × 7.22 × 11.83 | 1 |
| anatase(101) | 120 POPE | 11 800 | 94Na+ + 33Cl– | 7.08 × 6.94 × 13.36 | 1 |
| anatase(101) | 120 DMPC | 12 145 | 95Na+ + 34Cl– | 7.08 × 6.94 × 13.32 | 1 |
| anatase NP | 83 POPE | 93 391 | 309Na+ + 259Cl– | 14.39 × 14.39 × 14.39 | 1 |
| anatase(101) | 82 POPE + 16 cholesterol | 11 472 | 93Na+ + 32Cl– | 7.08 × 6.94 × 12.50 | 1 |
| anatase(101) | 82 DMPC + 16 cholesterol | 11 647 | 93Na+ + 32Cl– | 7.08 × 6.94 × 12.41 | 1 |