Proteoglycans contain glycosaminoglycans (GAGs) which are negatively charged linear
polymers made of repeating disaccharide units of uronic acid and hexosamine units. They
play vital roles in numerous physiological and pathological processes, particularly in
governing cellular communication and attachment. Depending on their sulfonation state,
acetylation, and glycosidic linkages, GAGs belong to different families. The high molecular
weight, heterogeneity, and flexibility of GAGs hamper their characterization at atomic …

Glycosaminoglycans (GAGs) represent a class of anionic periodic linear polysaccharides,
which mediate cell communication processes by interactions with their protein targets in the
extracellular matrix. Due to their high flexibility, charged nature, periodicity, and polymeric
nature, GAGs are challenging systems for computational approaches. To deal with the
length challenge, coarse-grained (CG) modeling could be a promising approach. In this
work, we develop AMBER-compatible CG parameters for GAGs using all-atomic (AA) …