A One-Bead-Per-Saccharide (1BPS) Model for Glycosaminoglycans

Glycosaminoglycans
(GAGs) are polysaccharide compounds that play
key roles in various biological processes. GAGs are important structural
components of cartilage and the extracellular matrix of the brain.
Due to the large size of these polysaccharides, coarse-grained approaches
are indispensable for modeling these biopolymers. We develop a one-bead-per-saccharide
model of chondroitin sulfates and hyaluronic acid based on an existing
three-bead-per-saccharide coarse-grained model. Our coarse graining
is carried out by using iterative Boltzmann inversion (IBI), including
an additional coupling potential to incorporate the correlation between
dihedral angles. The predictions of the model are verified against
those of the existing three-bead-per-saccharin model and the experimental
radius of gyration for hyaluronic acid.