FL Gervasio, A Laio, M Parrinello, M Boero,
Charge localization in DNA fibers
PHYSICAL REVIEW LETTERS, 94, 158103 (2005)
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.