title: Interaction energy contributions of H-bonded and stacked structures of the AT and GC DNA base pairs from the combined density functional theory and intermolecular perturbation theory approach.
abstract: Stacked and Watson-Crick structures of DNA base pairs are investigated with the DFT-SAPT variant of intermolecular perturbation theory, yielding a rigorous decomposition of the interaction energy into electrostatic, induction, dispersion, and exchange contributions. Their interplay in the various structures is analyzed. Total interaction energies extrapolated to the complete basis set limit are compared with corresponding second-order Møller-Plesset and estimated coupled-cluster theory results.
authors.affiliation: Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, D-91058 Erlangen, Germany. andreas.hesselmann@chemie.uni-erlangen.de
authors.forename: Andreas
authors.initials: A
authors.lastname: Hesselmann
authors.forename: Georg
authors.initials: G
authors.lastname: Jansen
authors.forename: Martin
authors.initials: M
authors.lastname: Schütz
mesh_terms: D000225:Adenine / Q000737:chemistry; D020029:Base Pairing; D003596:Cytosine / Q000737:chemistry; D004247:DNA / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry; D006860:Hydrogen Bonding; D009690:Nucleic Acid Conformation; D011789:Quantum Theory; D013816:Thermodynamics; D013941:Thymine / Q000737:chemistry
chemical_list: D006147:Guanine; D003596:Cytosine; D004247:DNA; D000225:Adenine; D013941:Thymine