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.

Charge localization in DNA fibers / Gervasio, F. L.; Laio, A.; Parrinello, M.; Boero, M.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 94:15(2005). [10.1103/PhysRevLett.94.158103]

Charge localization in DNA fibers

Laio, A.;
2005-01-01

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.
2005
94
15
158103
Gervasio, F. L.; Laio, A.; Parrinello, M.; Boero, M.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13970
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