Gervasio, FL;
Laio, A;
Parrinello, M;
Boero, M;
(2005)
Charge localization in DNA fibers.
Phys Rev Lett
, 94
(15)
, Article 158103. 10.1103/PhysRevLett.94.158103.
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Abstract
We study by first-principles molecular dynamics the mechanism of electron hole (positive charge) localization in a laboratory realizable radical cation Z DNA crystal. We find that at room temperature structural deformation does not provide an efficient localization mechanism. Instead, we find evidence for the importance of changes in the protonation state for stabilizing the radical defect.
| Type: | Article |
|---|---|
| Title: | Charge localization in DNA fibers. |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.94.158103 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.94.158103 |
| Language: | English |
| Additional information: | © 2005 The American Physical Society |
| Keywords: | DNA, Z-Form, Models, Molecular, Nucleic Acid Conformation, Oligoribonucleotides |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices 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/1385019 |
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