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 employin...
- 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/
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Arce, Julio Cesar.Rengifo, E.Murillo, Ghiraldo O.jularce@univalle.edu.coCali de Lat: 03 24 00 N degrees minutes Lat: 3.4000 decimal degrees Long: 076 30 00 W degrees minutes Long: -76.5000 decimal degrees.2016-06-29T02:01:18Z2016-06-29T02:01:18Z2013-05-070021-8979http://scitation.aip.org/content/aip/journal/jap/113/17/10.1063/1.4803489http://adsabs.harvard.edu/abs/2013JAP...113q3703Rhttp://hdl.handle.net/10906/79572http://dx.doi.org/10.1063/1.4803489instname: Universidad Icesireponame: Biblioteca Digitalrepourl: https://repository.icesi.edu.co/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.(Sin paginar)Digitalapplication/pdfengAIP Publishing LLCFacultad de IngenieríaIngeniería TelemáticaDepartamento Tecnologías De Información Y Comunicaciones TicSantiago de CaliJournal of Applied Physics, Vol. 113, No. 17 - 2015EL AUTOR, expresa que la obra objeto de la presente autorización es original y la elaboró sin quebrantar ni suplantar los derechos de autor de terceros, y de tal forma, la obra es de su exclusiva autoría y tiene la titularidad sobre éste. PARÁGRAFO: en caso de queja o acción por parte de un tercero referente a los derechos de autor sobre el artículo, folleto o libro en cuestión, EL AUTOR, asumirá la responsabilidad total, y saldrá en defensa de los derechos aquí autorizados; para todos los efectos, la Universidad Icesi actúa como un tercero de buena fe. Esta autorización, permite a la Universidad Icesi, de forma indefinida, para que en los términos establecidos en la Ley 23 de 1982, la Ley 44 de 1993, leyes y jurisprudencia vigente al respecto, haga publicación de este con fines educativos. Toda persona que consulte ya sea la biblioteca o en medio electrónico podrá copiar apartes del texto citando siempre la fuentes, es decir el título del trabajo y el autor.https://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessAtribuci�n-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)http://purl.org/coar/access_right/c_abf2ADNNucleótidosModeling the bandstructures of B-DNA base stacksinfo:eu-repo/semantics/conferenceObjecthttp://purl.org/coar/resource_type/c_c94fDocumento de conferenciainfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/version/c_970fb48d4fbd8a85Comunidad Universidad Icesi – Investigadores11317ORIGINALarce_modeling_bandstructures_2013.pdfarce_modeling_bandstructures_2013.pdfapplication/pdf724511http://repository.icesi.edu.co/biblioteca_digital/bitstream/10906/79572/1/arce_modeling_bandstructures_2013.pdffe11c4118f34053f9ee507aa8f50679fMD5110906/79572oai:repository.icesi.edu.co:10906/795722018-11-08 11:34:58.553Biblioteca Digital - Universidad icesicdcriollo@icesi.edu.co |
| dc.title.spa.fl_str_mv |
Modeling the bandstructures of B-DNA base stacks |
| title |
Modeling the bandstructures of B-DNA base stacks |
| spellingShingle |
Modeling the bandstructures of B-DNA base stacks ADN Nucleótidos |
| title_short |
Modeling the bandstructures of B-DNA base stacks |
| title_full |
Modeling the bandstructures of B-DNA base stacks |
| title_fullStr |
Modeling the bandstructures of B-DNA base stacks |
| title_full_unstemmed |
Modeling the bandstructures of B-DNA base stacks |
| title_sort |
Modeling the bandstructures of B-DNA base stacks |
| dc.creator.fl_str_mv |
Arce, Julio Cesar. Rengifo, E. Murillo, Ghiraldo O. |
| dc.contributor.author.spa.fl_str_mv |
Arce, Julio Cesar. Rengifo, E. Murillo, Ghiraldo O. |
| dc.subject.none.fl_str_mv |
ADN Nucleótidos |
| topic |
ADN Nucleótidos |
| description |
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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2013 |
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2013-05-07 |
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2016-06-29T02:01:18Z |
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2016-06-29T02:01:18Z |
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info:eu-repo/semantics/conferenceObject |
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http://purl.org/coar/resource_type/c_c94f |
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info:eu-repo/semantics/publishedVersion |
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0021-8979 |
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http://hdl.handle.net/10906/79572 |
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http://dx.doi.org/10.1063/1.4803489 |
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reponame: Biblioteca Digital |
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repourl: https://repository.icesi.edu.co/ |
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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://hdl.handle.net/10906/79572 http://dx.doi.org/10.1063/1.4803489 |
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eng |
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eng |
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Journal of Applied Physics, Vol. 113, No. 17 - 2015 |
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https://creativecommons.org/licenses/by-nc-nd/4.0/ |
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info:eu-repo/semantics/openAccess |
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Atribuci�n-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0) |
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Cali de Lat: 03 24 00 N degrees minutes Lat: 3.4000 decimal degrees Long: 076 30 00 W degrees minutes Long: -76.5000 decimal degrees. |
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AIP Publishing LLC |
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Facultad de Ingeniería |
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Ingeniería Telemática |
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Departamento Tecnologías De Información Y Comunicaciones Tic |
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Santiago de Cali |
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