INVESTIGADORES
MARTIN Osvaldo Antonio
artículos
Título:
CheSweet: An application to predict glycan's chemicals shifts
Autor/es:
GARAY, PABLO G.; VILA, JORGE A.; MART├ŹN, OSVALDO ANTONIO
Revista:
The Journal of Open Source Software
Editorial:
The Journal of Open Source Software
Referencias:
Año: 2018
ISSN:
2475-9066
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.