Composition of the systems simulated for assessing cyt c druggability
| Runs | PDB ID | Time | Water | Composition of Probe Moleculesa | Ions |
|---|---|---|---|---|---|
| ns | |||||
| P1, P2 | 1hrc | 40 × 2 | 2400 | 84 isopropanol, 12 acetamide, 12 acetate, 12 isopropylamine | 8 Cl− |
| P3, P4 | 1hrc | 40 × 2 | 2400 | 60 isopropanol, 12 acetamide, 12 acetate, 12 isopropylamine, 24 isobutane | 8 Cl− |
| P5, P6 | 1hrc | 40 × 2 | 2400 | 48 imidazole, 24 neutral methyl phosphate, 24 isobutane, 12 isopropanol, 12 acetate | 4 Na+ |
| I1, I2 | 1hrc | 40 × 2 | 2421 | 1 imidazole-substituted oleic acid | 14 Cl− |
↵a For details, see Bakan et al. (2012).