Sulfation and Calcium Favor Compact Conformations of Chondroitin in Aqueous Solutions
Olgun Guvench, Elizabeth K. Whitmore
Abstract
with sulfated and nonsulfated chondroitin polymers, the molecular dynamics data emphasize the importance of careful force-field parametrization to balance ion-water and ion-chondroitin interactions and suggest additional parametrization efforts to tune interactions involving sulfate.
Topics & Concepts
SulfationChemistryParametrization (atmospheric modeling)Aqueous solutionChondroitin sulfateMolecular dynamicsChondroitinPolymerCalciumForce field (fiction)SolventChemical physicsComputational chemistryOrganic chemistryGlycosaminoglycanBiochemistryPhysicsRadiative transferQuantum mechanicsProteoglycans and glycosaminoglycans researchGlycosylation and Glycoproteins ResearchPolysaccharides Composition and Applications