Artículo
CheSweet: An application to predict glycan’s chemicals shifts
Fecha de publicación:
01/2018
Editorial:
NumFOCUS
Revista:
Journal of Open Source Software
ISSN:
2475-9066
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
GLYCANS
,
CHEMICAL SHIFTS
,
STRUCTURE
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Articulos(IMASL)
Articulos de INST. DE MATEMATICA APLICADA DE SAN LUIS
Articulos de INST. DE MATEMATICA APLICADA DE SAN LUIS
Citación
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
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