Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine

Autores
Brandan, Silvia Antonia; Kalincsak, Ferenc; Pongor, Gabor; Ben Altabef, Aída
Año de publicación
2011
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We have performed a force field calculation for the amino-oxo tautomer of 1, 5- dimethylcytosine at B3LYP/6-31G* level following the refinement and the scaling methodologies. Quantum mechanical calculations were carried out by using Density Functional Theory (DFT/B3LYP) methods with 6-31G* basis set. The force constants were scaled using the transferable scale factors of Rauhut and Pulay. The refined force constants obtained in terms of independent symmetry coordinates have been expressed in terms of simple valence internal coordinates.
Fil: Brandan, Silvia Antonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Kalincsak, Ferenc. Eotvos Lorand University; Hungría
Fil: Pongor, Gabor. Eotvos Lorand University; Hungría
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Materia
DMC
INFRAROJO
RAMAN
DFT
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/52520
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosineBrandan, Silvia AntoniaKalincsak, FerencPongor, GaborBen Altabef, AídaDMCINFRAROJORAMANDFThttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We have performed a force field calculation for the amino-oxo tautomer of 1, 5- dimethylcytosine at B3LYP/6-31G* level following the refinement and the scaling methodologies. Quantum mechanical calculations were carried out by using Density Functional Theory (DFT/B3LYP) methods with 6-31G* basis set. The force constants were scaled using the transferable scale factors of Rauhut and Pulay. The refined force constants obtained in terms of independent symmetry coordinates have been expressed in terms of simple valence internal coordinates.Fil: Brandan, Silvia Antonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaFil: Kalincsak, Ferenc. Eotvos Lorand University; HungríaFil: Pongor, Gabor. Eotvos Lorand University; HungríaFil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; ArgentinaUniversidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia2011-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/52520Brandan, Silvia Antonia; Kalincsak, Ferenc; Pongor, Gabor; Ben Altabef, Aída; Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine; Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Archivos de Bioquímica, Química y Farmacia; XXi; 2; 11-2011; 101-1230365 0871CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://www.fbqf.unt.edu.ar/pdf/docentes/publicaciones/tomo.XXI.nro2.pdfinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:08:56Zoai:ri.conicet.gov.ar:11336/52520instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 10:08:56.267CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine
title Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine
spellingShingle Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine
Brandan, Silvia Antonia
DMC
INFRAROJO
RAMAN
DFT
title_short Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine
title_full Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine
title_fullStr Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine
title_full_unstemmed Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine
title_sort Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine
dc.creator.none.fl_str_mv Brandan, Silvia Antonia
Kalincsak, Ferenc
Pongor, Gabor
Ben Altabef, Aída
author Brandan, Silvia Antonia
author_facet Brandan, Silvia Antonia
Kalincsak, Ferenc
Pongor, Gabor
Ben Altabef, Aída
author_role author
author2 Kalincsak, Ferenc
Pongor, Gabor
Ben Altabef, Aída
author2_role author
author
author
dc.subject.none.fl_str_mv DMC
INFRAROJO
RAMAN
DFT
topic DMC
INFRAROJO
RAMAN
DFT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We have performed a force field calculation for the amino-oxo tautomer of 1, 5- dimethylcytosine at B3LYP/6-31G* level following the refinement and the scaling methodologies. Quantum mechanical calculations were carried out by using Density Functional Theory (DFT/B3LYP) methods with 6-31G* basis set. The force constants were scaled using the transferable scale factors of Rauhut and Pulay. The refined force constants obtained in terms of independent symmetry coordinates have been expressed in terms of simple valence internal coordinates.
Fil: Brandan, Silvia Antonia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
Fil: Kalincsak, Ferenc. Eotvos Lorand University; Hungría
Fil: Pongor, Gabor. Eotvos Lorand University; Hungría
Fil: Ben Altabef, Aída. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Química del Noroeste. Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia. Instituto de Química del Noroeste; Argentina
description We have performed a force field calculation for the amino-oxo tautomer of 1, 5- dimethylcytosine at B3LYP/6-31G* level following the refinement and the scaling methodologies. Quantum mechanical calculations were carried out by using Density Functional Theory (DFT/B3LYP) methods with 6-31G* basis set. The force constants were scaled using the transferable scale factors of Rauhut and Pulay. The refined force constants obtained in terms of independent symmetry coordinates have been expressed in terms of simple valence internal coordinates.
publishDate 2011
dc.date.none.fl_str_mv 2011-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/52520
Brandan, Silvia Antonia; Kalincsak, Ferenc; Pongor, Gabor; Ben Altabef, Aída; Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine; Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Archivos de Bioquímica, Química y Farmacia; XXi; 2; 11-2011; 101-123
0365 0871
CONICET Digital
CONICET
url http://hdl.handle.net/11336/52520
identifier_str_mv Brandan, Silvia Antonia; Kalincsak, Ferenc; Pongor, Gabor; Ben Altabef, Aída; Scaled quamtum mechanical (sqm) force field for amino-oxo tautomer of 1, 5 dimethylcytosine; Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia; Archivos de Bioquímica, Química y Farmacia; XXi; 2; 11-2011; 101-123
0365 0871
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://www.fbqf.unt.edu.ar/pdf/docentes/publicaciones/tomo.XXI.nro2.pdf
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia
publisher.none.fl_str_mv Universidad Nacional de Tucumán. Facultad de Bioquímica, Química y Farmacia
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1842270062703017984
score 13.13397

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