Modeling the bandstructures of B-DNA base stacks

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.

• Autores: Arce, Julio Cesar.; Rengifo, E.; Murillo, Ghiraldo O.
• Tipo de recurso: http://purl.org/coar/resource_type/c_c94f
• Fecha de publicación: 2013
• Institución: Universidad ICESI
• Repositorio: Repositorio ICESI
• Idioma: eng
• OAI Identifier: oai:repository.icesi.edu.co:10906/79572
• Acceso en línea: http://scitation.aip.org/content/aip/journal/jap/113/17/10.1063/1.4803489; http://adsabs.harvard.edu/abs/2013JAP...113q3703R; http://hdl.handle.net/10906/79572; http://dx.doi.org/10.1063/1.4803489
• Palabra clave: ADN; Nucleótidos
• Rights: openAccess
• License: https://creativecommons.org/licenses/by-nc-nd/4.0/