Hesselmann, Andreas; Jansen, Georg; Schütz, Martin:

Interaction energy contributions of Hydrogen-Bonded and Stacked Structures of the Adenine-Thymine and Guanine-Cytosine DNA Base Pairs from the combined Density Functional Theory and Intermolecular Perturbation Theory Approach

In: Journal of the American Chemical Society, Jg. 128 (2006), S. 11730 - 11731
Zeitschriftenaufsatz / Fach: Chemie
Stacked and Watson-Crick structures of DNA base pairs are investigated with
the DFT-SAPT variant of intermolecular perturbation theory, yieding a rigorous
decomposition of the interaction energy into electrostatic, induction,
dispersion, and exchange contributions. Their interplay in the various
structures is analysed. Total interaction energies extrapolated to the complete
basis set limit are compared with corresponding second-order Moller-Plesset
and estimated coupled-cluster theory results.