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

摘要

In the past decade,we have seen a strong increase in the number of quantum chemical studies of the interaction between the purine and pyrimidine constituents of DNA.One of the goals of these studies is to provide as accurate as possible interaction energies for which,with a notable exception,there is hardly any experimental information available.Another important goal is to provide insight into the nature of the interactions between the nucleobases.