Glycosaminoglycans (GAGs) are complex polysaccharides exhibiting a vast structural
diversity and fulfilling various functions mediated by thousands of interactions in the …

A mechanistic understanding of how macromolecules, typically as an organic matrix,
nucleate and grow crystals to produce functional biomineral structures remains elusive …

In computational studies of glycosaminoglycans (GAGs), a group of anionic, periodic linear
polysaccharides, so far there has been very little discussion about the role of solvent models …

Anionic macromolecules are found at sites of CaCO3 biomineralization in diverse
organisms, but their roles in crystallization are not well-understood. We prepared a series of …

The sulfation patterns and degree of sulfation of chondroitin sulfate (CS), an important class
of glycosaminoglycans (GAG), and their interactions with chemokines are accountable for …

Carrageenans are industrially important polysaccharides with tunable viscoelastic and
gelation properties. The function of polysaccharide depends on its conformation and …

GAGs bind to both the monomeric and dimeric forms of CXCL8, helping to form a
concentration gradient of the chemokine that facilitates the recruitment of neutrophils to an …

In this work, by using molecular dynamics simulations, we elucidate the effect of sulfation
substitution on the stability of the curdlan triple helix structure. The simulation results indicate …

The sulfation pattern and epimerization of the long-chain sulfated polysaccharide heparan
sulfate (HS) cause structural diversity and regulate various physiological and pathological …

All-atom MD simulations provide the atomic details of glycan structure in solution, but
extensive sampling is required for simulating the transition between rotameric states. For …