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