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
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.
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