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Parameters of global normalized fitted gaussian distributions of the NO–NO distance obtained by MD studies for the undamaged [4;11] duplex and selected lesions
| DNA duplex | rNONO(MD) | δr(MD) | δrDEER |
|---|---|---|---|
| Undamaged [4;11] | 2.97 | ||
| Nick | 3.06 | +0.09 | +0.06 |
| Gap | 3.11 | +0.14 | +0.03 |
| 8-OxoG (7′) | 2.98 | +0.01 | +0.01 |
| Abasic site (THFext-Cext) | 2.70 | –0.27 | –0.35 |
| Abasic site (THFext-Cint) | 2.90 | –0.07 | n.d. |
n.d.: not determined. Comparison between Δr from DEER experiments and MD are also given for these systems.
