Towards metalated DNA-based structures

We present an overview of ab initio plane-wave density functional theory calculations performed on DNA-based model complexes and realistic helices. After elucidating the predictions concerning the effects of hydrogen pairing and stacking interactions on the formation of dispersive energy bands and delocalized orbitals, we focus our attention on metal-nucleotide coupling and hybridization. The latter effects are currently explored as a factor that may enhance DNA conductivity.