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Modeling the bandstructures of B-DNA base stacks

Acceso Cerrado
ID Minciencias: ART-0000112550-30919
Ranking: ART-ART_A2

Abstract:

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.

Tópico:

DNA and Nucleic Acid Chemistry

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Citations: 6
6

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Información de la Fuente:

SCImago Journal & Country Rank
FuenteJournal of Applied Physics
Cuartil año de publicaciónNo disponible
Volumen113
Issue17
Páginas173703 - N/A
pISSNNo disponible
ISSN0021-8979

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