||NAISS Small Compute|
||Kevin Dorst <firstname.lastname@example.org>|
||2023-05-01 – 2024-01-01|
The 3D structure of carbohydrates is of uttermost importance for biological processes. Carbohydrates can adopt a plethora of different conformations, which can quickly interchange. Studying the dynamics of these structural changes is therefore of high interest to establish structure-function relationships.
The project aims to simulate the conformational dynamics of carbohydrate structures. Of major interest are flexible monosaccharides, e.g. 6-deoxy-L-Idose, and conformationally restrained oligosaccharides. The hereby obtained data will be compared to experimental data (NMR). Additionally the conformational behavior of carbohydrates during glycosylation reactions will be investigated using quantum chemical calculations.