117 research outputs found
Bioinformatics and molecular modeling in glycobiology
The field of glycobiology is concerned with the study of the structure, properties, and biological functions of the family of biomolecules called carbohydrates. Bioinformatics for glycobiology is a particularly challenging field, because carbohydrates exhibit a high structural diversity and their chains are often branched. Significant improvements in experimental analytical methods over recent years have led to a tremendous increase in the amount of carbohydrate structure data generated. Consequently, the availability of databases and tools to store, retrieve and analyze these data in an efficient way is of fundamental importance to progress in glycobiology. In this review, the various graphical representations and sequence formats of carbohydrates are introduced, and an overview of newly developed databases, the latest developments in sequence alignment and data mining, and tools to support experimental glycan analysis are presented. Finally, the field of structural glycoinformatics and molecular modeling of carbohydrates, glycoproteins, and protein–carbohydrate interaction are reviewed
PCILO quantum-mechanical relaxed conformational energy map of methyl 4-thio-α-maltoside in solution
International audienc
On the conformational energy calculations of oligosaccharides: a comparison of methods and a strategy of calculation.
International audienc
One-bond carbon-proton coupling constants. Angular dependence in a-linked oligosaccharides
International audienc
One-bond carbon-proton coupling constants: angular dependence in β-linked oligosaccharides
International audienc
Conformational analysis of carbohydrates inferred from NMR spectroscopy and molecular modelling. Applications to the behavior of oligo-galactomannan chains
International audienc
The role of chemical structure on the stereochemistry of the α(1-4) diaxial glycosidic linkage
International audienc
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