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Charge localization in DNA fibers.

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. Green open access

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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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