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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 ...
Detection of methylation, acetylation and glycosylation of protein residues by monitoring 13C chemical-shift changes: A quantum-chemical study
(PeerJ, 2016-06)
Post-translational modifications of proteins expand the diversity of the proteome by several orders of magnitude and have a profound effect on several biological processes. Their detection by experimental methods is not ...
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 ...
19F chemical shifts, coupling constants and conformational preferences in monosubstituted perfluoroparacyclophanes
(John Wiley & Sons Ltd, 2011-02)
In the process of studying the chemistry of perfluoro[2.2]paracyclophanes (PFPCs), a novel class of compounds, it became necessary to identify some disubstituted products. To achieve this goal, we characterize in this work ...
PROTON-RESONANCE SPECTRA AND SUBSTITUENT-INDUCED CHEMICAL-SHIFTS OF 3-HALOCAMPHORS
(John Wiley & Sons LtdW SussexInglaterra, 1994)
Classification of RNA backbone conformations into rotamers using 13C' chemical shifts: Exploring how far we can go
(PeerJ Inc., 2019-10)
The conformational space of the ribose-phosphate backbone is very complex as it is defined in terms of six torsional angles. To help delimit the RNA backbone conformational preferences, 46 rotamers have been defined in ...
PRINCIPAL COMPONENT ANALYSIS OF THE C-13 NMR SHIFTS OF NORBORNYL DERIVATIVES .2. TETRACYCLIC DODECANE DERIVATIVES
(John Wiley & Sons LtdW SussexInglaterra, 1993)