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• W2155263584 endingPage "3887" @default.
• W2155263584 startingPage "3870" @default.
• W2155263584 abstract "A coarse-grained molecular model is presented for the study of the equilibrium conformation and titration behavior of chondroitin (CH), chondroitin sulfate (CS), and hyaluronic acid (HA)-glycosaminoglycans (GAGs) that play a central role in determining the structure and biomechanical properties of the extracellular matrix of articular cartilage. Systematic coarse-graining from an all-atom description of the disaccharide building blocks retains the polyelectrolytes' specific chemical properties while enabling the simulation of high molecular weight chains that are inaccessible to all-atom representations. Results are presented for the characteristic ratio, the ionic strength-dependent persistence length, the pH-dependent expansion factor for the end-to-end distance, and the titration behavior of the GAGs. Although 4-sulfation of the N-acetyl-D-galactosamine residue is found to increase significantly the intrinsic stiffness of CH with respect to 6-sulfation, only small differences in the titration behavior of the two sulfated forms of CH are found. Persistence length expressions are presented for each type of GAG using a macroscopic (wormlike chain-based) and a microscopic (bond vector correlation-based) definition. Model predictions agree quantitatively with experimental conformation and titration measurements, which support use of the model in the investigation of equilibrium solution properties of GAGs." @default.
• W2155263584 created "2016-06-24" @default.
• W2155263584 creator A5003974495 @default.
• W2155263584 creator A5028186526 @default.
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• W2155263584 creator A5063259943 @default.
• W2155263584 date "2005-06-01" @default.
• W2155263584 modified "2023-10-15" @default.
• W2155263584 title "A Coarse-Grained Molecular Model for Glycosaminoglycans: Application to Chondroitin, Chondroitin Sulfate, and Hyaluronic Acid" @default.
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• W2155263584 doi "https://doi.org/10.1529/biophysj.104.058800" @default.
• W2155263584 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/1305620" @default.
• W2155263584 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15805173" @default.
• W2155263584 hasPublicationYear "2005" @default.
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