Modeling the bandstructures of B-DNA base stacks

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2013-05-07
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AIP Publishing LLC
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A pseudohelical approximation for the calculation of the bandstructures of DNA base homostacks in B conformation is introduced. It consists of choosing a unit cell of only two nucleobases with relative parallel displacement and twist that locally mimic the helical conformation. It is tested employing the extended Hückel method with a unique Wolfsberg-Helmholtz parameter. The resulting bandgaps and ionization potential trend agree well with the ones reported in the literature employing the full screw-axis symmetry and higher levels of theory. The electron and hole effective masses extracted from the bandstructures follow the same trends as the experimentally reported mobilities.
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EAN13
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http://dx.doi.org/10.1063/1.4803489
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0021-8979
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http://scitation.aip.org/content/aip/journal/jap/113/17/10.1063/1.4803489
http://adsabs.harvard.edu/abs/2013JAP...113q3703R
http://adsabs.harvard.edu/abs/2013JAP...113q3703R