Interaction of Ia and IIa group cations with the guanine site in cytosine-guanine nucleic acid base pair: an ab initio Hartree Fock study in the absence of basis set superposition error.

Structures and energetics of complexes between guanine...cytosine Watson Crick (GCWC) DNA base pair and various metal cations were investigated by an ab initio Hartree Fock (HF) study in the absence of basis set superposition error. Cations were allowed to interact with N7 and O6 sites of guanine. The BSSE free gradient geometry optimisation were performed in the framework of the SCF-MI (self consistent field for molecular interactions) theory. In particular, the structure of the complex with the mono and bivalent cations, like H+, Na+, K+, Mg++, Ca++ were analysed showing that the coordination to the N7 and O6 sites of the GCWC pair can generate non-WC hydrogen bonding patterns. The results demonstrate that the a priori elimination of the BSSE allows to study molecular clusters of biological interest by employing small basis sets.