Intermolecular Interactions in Photodamaged DNA from Density Functional Theory Symmetry‐Adapted Perturbation Theory |
| |
| Authors: | Dr. Keyarash Sadeghian Dr. Marco Bocola Prof. Dr. Martin Schütz |
| |
| Affiliation: | 1. Institute of Physical and Theoretical Chemistry, University of Regensburg, Universit?tsstra?e 31, 93040 Regensburg (Germany), Fax: (+49)?941?943?4719;2. Institute of Biophysics and Physical Biochemistry, University of Regensburg, Universit?tsstra?e 31, 93040 Regensburg (Germany) |
| |
| Abstract: | The intermolecular interactions of the photodamaged cyclobutane pyrimidine dimer (CPD) lesion with adjacent nucleobases in the native intrahelical DNA double strand are investigated at the level of density functional theory symmetry‐adapted perturbation theory (DFT‐SAPT) and compared to the original (or repaired) case with pyrimidines (TpT) instead of CPD. The CPD aggregation is on average destabilized by about 6 kcal mol?1 relative to that involving TpT. The effect of destabilization is asymmetric, that is, it involves a single H‐bonding (Watson–Crick (WC) type) base‐pair interaction. |
| |
| Keywords: | computational chemistry DNA damage hydrogen bonds nucleobases photochemistry |
|
|
