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Density functional theory was employed to study the influence of O-phosphorylation of serine, threonine, and tyrosine on the amidic 15N chemical shielding anisotropy (CSA) tensor in the context of the complex chemical environments of protein structures. Our results indicate that the amidic 15N CSA tensor has sensitive responses to the introduction of the phosphate group and the phosphorylation-promoted...
The calculated ensembles found by a heuristic conformational search algorithm, CICADA, for three small carbohydrates, ethyl β-lactoside, methyl α-d-galactoside, and methyl β-d-galactoside, are evaluated in terms of their ability to reproduce time-averaged optical rotation and NMR data. A unique dynamic model for methyl β-d-galactoside has been obtained by fitting experimental NOESY volumes to the...
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