Electronic structure of wet DNA.
The electronic properties of a Z-DNA crystal synthesized in the laboratory are investigated by means of density-functional theory Car-Parrinello calculations. The electronic structure has a gap of only 1.28 eV. This separates a manifold of 12 occupied states which came from the pi guanine orbitals from the lowest empty states in which the electron is transferred to the Na+ from PO-4 groups and water molecules. We have evaluated the anisotropic optical conductivity. At low frequency the conductivity is dominated by the pi-->Na+ transitions. Our calculation demonstrates that the cost of introducing electron holes in wet DNA strands could be lower than previously anticipated.
Gervasio
Francesco Luigi
FL
Università di Firenze, Dipartimento di Chimica, Via della Lastruccia 3, I-50019 Sesto Fiorentino, Italy.
Carloni
Paolo
P
Parrinello
Michele
M
D003460:Crystallization; D004247:DNA / Q000737:chemistry*; D006860:Hydrogen Bonding; D009690:Nucleic Acid Conformation; D009841:Oligonucleotides / Q000138:chemical synthesis / Q000737:chemistry; D014867:Water / Q000737:chemistry*
D009841:Oligonucleotides; D014867:Water; D004247:DNA