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.File in questo prodotto:
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