dc.contributor.author | Bathe, Mark | |
dc.contributor.author | Rutledge, Gregory C. | |
dc.contributor.author | Grodzinsky, Alan J. | |
dc.contributor.author | Tidor, Bruce | |
dc.date.accessioned | 2014-08-13T13:43:34Z | |
dc.date.available | 2014-08-13T13:43:34Z | |
dc.date.issued | 2005-06 | |
dc.date.submitted | 2005-01 | |
dc.identifier.issn | 00063495 | |
dc.identifier.issn | 1542-0086 | |
dc.identifier.uri | http://hdl.handle.net/1721.1/88693 | |
dc.description.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. | en_US |
dc.description.sponsorship | American Society for Engineering Education. National Defense Science and Engineering Graduate Fellowship | en_US |
dc.description.sponsorship | National Institutes of Health (U.S.) (GM065418) | en_US |
dc.description.sponsorship | National Institutes of Health (U.S.) (AR33236) | en_US |
dc.language.iso | en_US | |
dc.publisher | Elsevier | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1529/biophysj.104.058800 | en_US |
dc.rights | Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. | en_US |
dc.source | Elsevier Open Archive | en_US |
dc.title | A Coarse-Grained Molecular Model for Glycosaminoglycans: Application to Chondroitin, Chondroitin Sulfate, and Hyaluronic Acid | en_US |
dc.type | Article | en_US |
dc.identifier.citation | Bathe, Mark, Gregory C. Rutledge, Alan J. Grodzinsky, and Bruce Tidor. "A Coarse-Grained Molecular Model for Glycosaminoglycans: Application to Chondroitin, Chondroitin Sulfate, and Hyaluronic Acid." Biophysical Journal
Biophysical Journal Volume 88, Issue 6, June 2005: 3870–3887. © 2005 The Biophysical Society | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Biological Engineering | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Chemical Engineering | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Electrical Engineering and Computer Science | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Mechanical Engineering | en_US |
dc.contributor.mitauthor | Bathe, Mark | en_US |
dc.contributor.mitauthor | Rutledge, Gregory C. | en_US |
dc.contributor.mitauthor | Grodzinsky, Alan J. | en_US |
dc.contributor.mitauthor | Tidor, Bruce | en_US |
dc.relation.journal | Biophysical Journal | en_US |
dc.eprint.version | Final published version | en_US |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | en_US |
eprint.status | http://purl.org/eprint/status/PeerReviewed | en_US |
dspace.orderedauthors | Bathe, Mark; Rutledge, Gregory C.; Grodzinsky, Alan J.; Tidor, Bruce | en_US |
dc.identifier.orcid | https://orcid.org/0000-0002-3320-3969 | |
dc.identifier.orcid | https://orcid.org/0000-0002-6199-6855 | |
dc.identifier.orcid | https://orcid.org/0000-0002-4942-3456 | |
dc.identifier.orcid | https://orcid.org/0000-0001-8137-1732 | |
mit.license | PUBLISHER_POLICY | en_US |
mit.metadata.status | Complete | |