Artículo
CheSweet: An application to predict glycan's chemicals shifts
Fecha de publicación:
01/2018
Editorial:
Journal of Open Source Software
Revista:
Journal of Open Source Software
ISSN:
2475-9066
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
GLYCANS
,
CHEMICAL SHIFTS
,
PYTHON
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IMASL)
Articulos de INST. DE MATEMATICA APLICADA DE SAN LUIS
Articulos de INST. DE MATEMATICA APLICADA DE SAN LUIS
Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Garay, Pablo Germán; Vila, Jorge Alberto; Martín, Osvaldo Antonio; CheSweet: An application to predict glycan's chemicals shifts; Journal of Open Source Software; Journal of Open Source Software; 3; 21; 1-2018
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