Gervasio, FL;
Carloni, P;
Parrinello, M;
(2002)
Electronic structure of wet DNA.
Phys Rev Lett
, 89
(10)
, Article 108102. 10.1103/PhysRevLett.89.108102.
![[thumbnail of 1385011.pdf]](https://discovery.ucl.ac.uk/style/images/fileicons/application_pdf.png) Preview |
PDF
1385011.pdf Download (453kB) |
Abstract
The electronic properties of a Z-DNA crystal synthesized in the laboratory are investigated by means of density-functional theory Car-Parrinello calculations. The electronic structure has a gap of only 1.28 eV. This separates a manifold of 12 occupied states which came from the pi guanine orbitals from the lowest empty states in which the electron is transferred to the Na+ from PO-4 groups and water molecules. We have evaluated the anisotropic optical conductivity. At low frequency the conductivity is dominated by the pi-->Na+ transitions. Our calculation demonstrates that the cost of introducing electron holes in wet DNA strands could be lower than previously anticipated.
| Type: | Article |
|---|---|
| Title: | Electronic structure of wet DNA. |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.89.108102 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.89.108102 |
| Language: | English |
| Additional information: | © 2002 The American Physical Society |
| Keywords: | Crystallization, DNA, Hydrogen Bonding, Nucleic Acid Conformation, Oligonucleotides, Water |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1385011 |
Archive Staff Only
 |
View Item |
