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| Simulation | Interior | Surface | Solventa Exposed | Initial | Equilibrated | ||
|---|---|---|---|---|---|---|---|
| Crossb Section | Water Content | Crossb Section | Water Content | ||||
| % | A2 | v/v% | A2 | v/v% | |||
| 18 | 33 | 67 | 44 | 588.2 | 80.2 | 680.2 | 74.0 |
| 24 | 42 | 58 | 42 | 769.8 | 76.6 | 858.1 | 71.1 |
| 36 (A) | 50 | 50 | 33 | 1,188.6 | 76.7 | 1,261.3 | 73.3 |
| 36 (B) | 1,279.4 | 72.9 | |||||
Solvent-exposed exocyclic groups, assuming that all exocyclic groups on hydrophobic surfaces are solvent exposed. bCross-sectional area in the xy plane.
