title: Improved DFT description of intrastrand cross-link formation by inclusion of London dispersion corrections.
abstract: The formation of covalent linkages between two vicinal nucleotides has been proved experimentally to constitute a particularly deleterious class of DNA lesions. These tandem lesions by essence present a competitive chemistry. The density functional theory with dispersion (DFT-D) method is shown to dramatically improve the theoretical description of the formation of a prototypical intrastrand cross-link, when compared to pure or hybrid GGA functionals which strongly deviate from the π-π self-stacking mode, as dinucleotides are artificially stabilized by the formation of unrealistic intramolecular hydrogen bonds (HBs). Inclusion of London dispersion correction restores a more realistic picture of the reactant structure and also of geometries and energies along the reaction profile. This paves the way toward a robust insilico screening of intrastrand cross-link DNA defects.
authors: Université de Lyon, Institut de Chimie de Lyon, CNRS, Ecole normale supérieure de Lyon, Lyon, France.
authors: Céline
authors: C
authors: Dupont
authors: Chandan
authors: C
authors: Patel
authors: Elise
authors: E
authors: Dumont
mesh_terms: D004247:DNA / Q000737:chemistry*; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D011789:Quantum Theory
chemical_list: D004247:DNA