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.
Towards metalated DNA-based structures
R Di Felice;A Calzolari;
2004
Abstract
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
