Chemistry Reference
In-Depth Information
glycosidic bond have been highlighted. The predictive quality of computational
approaches is strategically combined with experimental data, as illustrated for core
substitutions of
N
-glycans as molecular switches [10, 13]. Advances in synthetic
carbohydrate chemistry, outlined in the next chapter, noticeably broaden the range
of testable glycans. This fruitful combination of
in silico
work on shape and the
inherent dynamics with the growing insights on functional relevance of the glycans
present in the living cell (please see the chapters in the second part of the topic)
will help us to identify and decode the information stored in these molecules and
facilitate the ability to read and interpret the sugar code.
Summary Box
There is a hierarchy of theoretical methods that allow estimations of the con-
formational energies of glycans. The modeling of conformational energetics
and dynamics starting from simple, quick and imprecise methods to the high-
level
ab initio
calculations is a key step guiding us to an understanding of the
biological activities of glycan chains - a central issue in the concept of the sugar
code. Modeling includes docking studies with relevance for rational drug
design.
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