title: Intermolecular interactions in photodamaged DNA from density functional theory symmetry-adapted perturbation theory.
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.
authors: Institute of Physical and Theoretical Chemistry, University of Regensburg, Universitätsstrasse 31, 93040 Regensburg, Germany.
authors: Keyarash
authors: K
authors: Sadeghian
authors: Marco
authors: M
authors: Bocola
authors: Martin
authors: M
authors: Schütz
mesh_terms: D020029:Base Pairing; D004247:DNA / Q000737:chemistry*; D004249:DNA Damage; D006860:Hydrogen Bonding; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D011740:Pyrimidine Dimers / Q000737:chemistry; D014466:Ultraviolet Rays
chemical_list: D011740:Pyrimidine Dimers; D004247:DNA