Various binding sites in DNA bases and base pairs as predicted by rigorous analysis of the molecular electrostatic potential (MESP) are explored for coordination with Li+ and Ca2+ cations; the electrostatics is generally seen to provide an explanation for the observed trends in binding upon subjecting the anticipated structures to optimization at a high level ab initio theory.
S. R. Gadre, S. S. Pundlik, A. C. Limaye and A. P. Rendell, Chem. Commun., 1998, 573 DOI: 10.1039/A708372F
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