<br/>Glycans are of growing importance in many research fields and recently led to the exploration of new frontiers in polymer, material, biomedical, and biopharmaceutical science. The variety of glycan-based applications is rooted in the broad range of possible glycan types, structures, and architecture. However, further innovation necessitates to better understand how these various glycans interact with biological matter. As a result, new efforts are emerging to characterize and predict the fundamental properties of individual sugars, the constituents of glycans, in the polar environment they are exposed to. In this talk, I will discuss the effect of polarization on the conformation of simple monosaccharides in water, including α− and β−glucose, a few additional β−glucose conformers, and N-acetyl glucosamine. I have developed AMOEBA force field multipole and polarizability parameters for these simple monosaccharides and the β1−4 glycosidic bond, which enables polarizable molecular dynamics simulations of linear glycans. To emphasize the effect of polarization on simple sugar chemistry, I will compare the results of molecular dynamics simulation performed with and without explicit polarization. I will present radial distribution functions and other structural<br/>metrics to analyze in detail the conformations adopted by monosaccharides, disaccharides, trisaccharides, and a 20-mer. Our findings help the development of glycan modeling strategies that best account for their fundamental properties in water, a stepping stone towards the prediction of their interaction profile with biological matter.

Modelling glycans in polar environments with polarizable molecular dynamics

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