Sadeghian, Keyarash and Bocola, Marco and Schuetz, Martin (2011) Intermolecular Interactions in Photodamaged DNA from Density Functional Theory Symmetry-Adapted Perturbation Theory. CHEMPHYSCHEM, 12 (7). pp. 1251-1254. ISSN 1439-4235,
Full text not available from this repository. (Request a copy)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 kcalmol(-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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | AUXILIARY BASIS-SETS; KOHN-SHAM ORBITALS; THYMINE DIMER; SKIN-CANCER; ENERGIES; EFFICIENCY; PHOTOLYASE; SUNLIGHT; REPAIR; computational chemistry; DNA damage; hydrogen bonds; nucleobases; photochemistry |
| Subjects: | 500 Science > 540 Chemistry & allied sciences 500 Science > 570 Life sciences |
| Divisions: | Biology, Preclinical Medicine > Institut für Biophysik und physikalische Biochemie Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 18 Jun 2020 05:35 |
| Last Modified: | 18 Jun 2020 05:35 |
| URI: | https://pred.uni-regensburg.de/id/eprint/20863 |
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