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CheSweet: An application to predict glycan's chemicals shifts
(Journal of Open Source Software, 2018-01)
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 ...
CheSweet: An application to predict glycan’s chemicals shifts
(NumFOCUS, 2018-01)
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 ...
Substituent-induced H-1 chemical shifts of 3-substituted camphors
(John Wiley & Sons LtdW SussexInglaterra, 1997)
Predicting 13Ca chemical shifts for validation of protein structures
(Springer, 2007-07)
The 13Ca chemical shifts for 16,299 residues from 213 conformations of four proteins (experimentally determined by X-ray crystallography and Nuclear Magnetic Resonance methods) were computed by using a combination of ...
13Check_RNA: A tool to evaluate 13 C chemical shift assignments of RNA
(Oxford University Press, 2018-06)
Motivation: Chemical shifts (CS) are an important source of structural information of macromolecules such as RNA. In addition to the scarce availability of CS for RNA, the observed values are prone to errors due to a wrong ...
Principal component analysis in studies of substituent-induced carbon-13 chemical shifts of halogenated aliphatic compounds
(Elsevier Science BvAmsterdamHolanda, 2004)
Factors affecting the use of 13Cα chemical shifts to determine, refine, and validate protein structures
(Veterinary and Human Toxicology, 2008-05)
Interest centers here on the analysis of two different, but related, phenomena that affect side-chain conformations and consequently 13Cα chemical shifts and their applications to determine, refine, and validate protein ...
Configuration of stilbene derivatives by (1)H NMR and theoretical calculation of chemical shifts
(ELSEVIER SCIENCE BV, 2010)
The direct E/Z configuration assignment of tri- and tetra-substituted stilbenes (and other analogous olefins) when only one of the isomers is available is a quite challenging task. Sometimes, a chemical transformation or ...
A theoretical investigation of steric effects on H-1 chemical shifts of camphor and norcamphor derivatives
(Elsevier Science BvAmsterdamHolanda, 2006)