CheSweet: An application to predict glycan’s chemicals shifts

Autores
Garay, Pablo Germán; Martín, Osvaldo Antonio; Vila, Jorge Alberto
Año de publicación
2018
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Glycans are the most abundant and structurally diverse biomolecules in nature. The knowledge of the tridimensional structure of glycans is necessary to understand in detail, at atomic level, the molecular processes in which they are involved. Chemical Shifts (CS) are observables obtained from Nuclear Magnetic Resonance experiments that are highly sensitive probes to sense conformational changes. CS can be calculated accurately using quantum chemical tools, although these computations are very demanding for routine computations of more than a few conformations. For that reason we have developed CheSweet, a Python module for accurate and fast computation of CS.
Fil: Garay, Pablo G.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
Fil: Martín, Osvaldo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
Fil: Vila, Jorge Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
Materia
GLYCANS
CHEMICAL SHIFTS
STRUCTURE
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/100142
Acceder
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spelling CheSweet: An application to predict glycan’s chemicals shiftsGaray, Pablo GermánMartín, Osvaldo AntonioVila, Jorge AlbertoGLYCANSCHEMICAL SHIFTSSTRUCTUREhttps://purl.org/becyt/ford/1.2https://purl.org/becyt/ford/1Glycans are the most abundant and structurally diverse biomolecules in nature. The knowledge of the tridimensional structure of glycans is necessary to understand in detail, at atomic level, the molecular processes in which they are involved. Chemical Shifts (CS) are observables obtained from Nuclear Magnetic Resonance experiments that are highly sensitive probes to sense conformational changes. CS can be calculated accurately using quantum chemical tools, although these computations are very demanding for routine computations of more than a few conformations. For that reason we have developed CheSweet, a Python module for accurate and fast computation of CS.Fil: Garay, Pablo G.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; ArgentinaFil: Martín, Osvaldo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; ArgentinaFil: Vila, Jorge Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; ArgentinaNumFOCUS2018-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/100142Garay, Pablo Germán; Martín, Osvaldo Antonio; Vila, Jorge Alberto; CheSweet: An application to predict glycan’s chemicals shifts; NumFOCUS; Journal of Open Source Software; 3; 21; 1-2018; 488-4882475-9066CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://joss.theoj.org/papers/10.21105/joss.00488info:eu-repo/semantics/altIdentifier/doi/10.21105/joss.00488info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:34:45Zoai:ri.conicet.gov.ar:11336/100142instacron: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:34982025-10-15 15:34:46.093CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv CheSweet: An application to predict glycan’s chemicals shifts
title CheSweet: An application to predict glycan’s chemicals shifts
spellingShingle CheSweet: An application to predict glycan’s chemicals shifts
Garay, Pablo Germán
GLYCANS
CHEMICAL SHIFTS
STRUCTURE
title_short CheSweet: An application to predict glycan’s chemicals shifts
title_full CheSweet: An application to predict glycan’s chemicals shifts
title_fullStr CheSweet: An application to predict glycan’s chemicals shifts
title_full_unstemmed CheSweet: An application to predict glycan’s chemicals shifts
title_sort CheSweet: An application to predict glycan’s chemicals shifts
dc.creator.none.fl_str_mv Garay, Pablo Germán
Martín, Osvaldo Antonio
Vila, Jorge Alberto
author Garay, Pablo Germán
author_facet Garay, Pablo Germán
Martín, Osvaldo Antonio
Vila, Jorge Alberto
author_role author
author2 Martín, Osvaldo Antonio
Vila, Jorge Alberto
author2_role author
author
dc.subject.none.fl_str_mv GLYCANS
CHEMICAL SHIFTS
STRUCTURE
topic GLYCANS
CHEMICAL SHIFTS
STRUCTURE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.2
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Glycans are the most abundant and structurally diverse biomolecules in nature. The knowledge of the tridimensional structure of glycans is necessary to understand in detail, at atomic level, the molecular processes in which they are involved. Chemical Shifts (CS) are observables obtained from Nuclear Magnetic Resonance experiments that are highly sensitive probes to sense conformational changes. CS can be calculated accurately using quantum chemical tools, although these computations are very demanding for routine computations of more than a few conformations. For that reason we have developed CheSweet, a Python module for accurate and fast computation of CS.
Fil: Garay, Pablo G.. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
Fil: Martín, Osvaldo Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
Fil: Vila, Jorge Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina
description Glycans are the most abundant and structurally diverse biomolecules in nature. The knowledge of the tridimensional structure of glycans is necessary to understand in detail, at atomic level, the molecular processes in which they are involved. Chemical Shifts (CS) are observables obtained from Nuclear Magnetic Resonance experiments that are highly sensitive probes to sense conformational changes. CS can be calculated accurately using quantum chemical tools, although these computations are very demanding for routine computations of more than a few conformations. For that reason we have developed CheSweet, a Python module for accurate and fast computation of CS.
publishDate 2018
dc.date.none.fl_str_mv 2018-01
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/11336/100142
Garay, Pablo Germán; Martín, Osvaldo Antonio; Vila, Jorge Alberto; CheSweet: An application to predict glycan’s chemicals shifts; NumFOCUS; Journal of Open Source Software; 3; 21; 1-2018; 488-488
2475-9066
CONICET Digital
CONICET
url http://hdl.handle.net/11336/100142
identifier_str_mv Garay, Pablo Germán; Martín, Osvaldo Antonio; Vila, Jorge Alberto; CheSweet: An application to predict glycan’s chemicals shifts; NumFOCUS; Journal of Open Source Software; 3; 21; 1-2018; 488-488
2475-9066
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://joss.theoj.org/papers/10.21105/joss.00488
info:eu-repo/semantics/altIdentifier/doi/10.21105/joss.00488
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv NumFOCUS
publisher.none.fl_str_mv NumFOCUS
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
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score 13.221938

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