Highlights•Methods established for modeling oligosaccharides, polysaccharides and protein
interactions.•Molecular mechanics force-fields now extended to most glycosaminoglycans.• …

Molecular dynamics simulations are being applied to increasingly complex systems,
including those involving small endogenous compounds and drug molecules. In order to …

Glycosaminoglycans (GAGs) represent a formidable frontier for chemists, biochemists,
biologists, medicinal chemists, and drug delivery specialists because of massive structural …

The increasing recognition of the biochemical importance of glycosaminoglycans (GAGs)
has in recent times made them the center of attention of recent research investigations. It …

Glycosaminoglycans (GAGs) are a class of linear anionic periodic polysaccharides
containing disaccharide repetitive units. These molecules interact with a variety of proteins …

In this work, we report the development of Drude polarizable force field parameters for the
carboxylate and N-acetyl amine derivatives, extending the functionality of the existing Drude …

Glycosaminoglycans are linear carbohydrate polymers with essential roles in many
biological processes. Chondroitin sulfate (CS) is one of them, omnipresent in living …

Chondroitin sulfate (CS) is one of several glycosaminoglycans that are major components of
proteoglycans. A linear polymer consisting of repeats of the disaccharide− 4GlcAβ1 …

GAGs exhibit a high level of conformational and configurational diversity, which remains
untapped in terms of the recognition and modulation of proteins. Although GAGs are …

Glycosaminoglycans (GAGs) interact with chemokines and growth factors in the extracellular
matrix and, therefore, mediate cell communication processes. Heparin is one of the most …