Hole traps in DNA calculated with exponential electron-lattice coupling
Article Abstract:
Pairs or triples of guanine, G, on DNA are readily oxidized, forming hole traps. The free energy liberated is measured when a hole goes from the radical cation G(super +) to GG or GGG and the free energies for the sequences are calculated using a simple tight-binding model in which the transfer integral is assumed to vary linearly with the spacing between adjacent bases.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Electron channels in biomolecular nanowires
Article Abstract:
First-principle study of the electronic and conduction properties of infinite G4 wires was reported, which showed that the pi-pi coupling among stacked planar tetrads is insufficient to induce the formation of dispersive bands in the wires. These results concluded that G4 wires were viable as DNA based conductors for nanoscale molecular electronics.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Negative ion mass spectra, electron affinities, gas phase acidities, bond dissociation energies, and negative ion states of cytosine and thymine
Article Abstract:
The chemical ionization negative ion mass spectroscopy data for adenine, guanine, cytosine, thymine and uracil support the gas-phase acidities are calculated. The adiabatic electron affinities of uracil and thymine are greater than 0.7(plus mn)0.1eV, whereas that of cystosine is about 0.6(plus mn)0.1eV.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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