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carbohydrates, automated glycan assembly, structure-propertycorrelation, molecular dynamics, tailor-made materials
Abstract:
A dense hydrogen bond network is responsible for the mechanical and structural properties of polysaccharides. Random derivatization alters thematerial bulk properties by disrupting the hydrogen bonds, but obstructs detailed structure-function correlations. We prepare well-defined unnatural oligosaccharidesincludingmethylated, deoxygenated, deoxyfluorinated, as well as carboxymethylated cellulose and chitin analogueswith full control over degree and patternof substitution.Molecular dynamics simulationsand crystallographic analysis showhow distinct H-bond modifications drastically affect thesolubility, aggregation behaviour, and crystallinityof carbohydratematerials. This systematic approachto establishingdetailed structure-propertycorrelations will guide the synthesis of novel, tailor-made carbohydrate materials.
