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Average numbers of bound CoHex ions in the “external” (12–16 Å from the helix axis) and “internal” (0–12 Å) ion binding shells of 25 bp DNA and RNA duplexes derived from the explicit (TIP3P) water MD and explicit ions/implicit water GB-MC simulations.
| “External” shell ions | “Internal” shells ions | |||
|---|---|---|---|---|
| Explicit solvent | Explicit solvent | |||
| GB-MC | MD | GB-MC | MD | |
| Poly(dA·dT) DNA | 8.7 | 9.4 | 7.0 | 5.2 |
| Mixed sequence DNA | 8.7 | 8.6 | 7.2 | 5.9 |
| Poly(rA·rU) RNA | 1.6 | 1.3 | 11.5 | 12.8 |
