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 d...

Full description

Saved in:
Bibliographic Details
Published in:Nanotechnology 2004-09, Vol.15 (9), p.1256-1263
Main Authors: Felice, R Di, Calzolari, A, Zhang, H
Format: Article
Language:English
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 metalnucleotide coupling and hybridization. The latter effects are currently explored as a factor that may enhance DNA conductivity.
ISSN:0957-4484
1361-6528
DOI:10.1088/0957-4484/15/9/025