Multiscale Modeling of Glycosaminoglycans Structure and Dynamics

Glycosaminoglycans (GAGs) are long unbranched and complex highly negatively charged polysaccharides that are an essential component of mammalian extracellular matrices. Members of the GAG family are Heparin/heparin Sulfate, Hyaluronic acid, Chondroitin Sulfate, Dermatan Sulfate and Keratan Sulfate. Characterization of their
molecular structure, dynamics, and interactions are essential to understanding important biological phenomena in health and disease and will lead to novel therapeutics and medical devices.
This review examines current approaches and challenges to understanding 3D-conformation and dynamics via multiscale modeling at several levels of description, from oligosaccharides to polysaccharides, Proteoglycans, and protein-GAG complexes.