title: Charge localization in DNA fibers.
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.
authors.affiliation: Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, Switzerland.
authors.forename: Francesco Luigi
authors.initials: FL
authors.lastname: Gervasio
authors.forename: Alessandro
authors.initials: A
authors.lastname: Laio
authors.forename: Michele
authors.initials: M
authors.lastname: Parrinello
authors.forename: Mauro
authors.initials: M
authors.lastname: Boero
mesh_terms: D043542:DNA, Z-Form / Q000737:chemistry*; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D009843:Oligoribonucleotides / Q000737:chemistry
chemical_list: D043542:DNA, Z-Form; D009843:Oligoribonucleotides; C041789:guanylyl-(5'-3')-cytidylyl-(5'-3')-adenosine