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dc.contributor.authorBathe, Mark
dc.contributor.authorRutledge, Gregory C.
dc.contributor.authorGrodzinsky, Alan J.
dc.contributor.authorTidor, Bruce
dc.date.accessioned2014-08-13T13:43:34Z
dc.date.available2014-08-13T13:43:34Z
dc.date.issued2005-06
dc.date.submitted2005-01
dc.identifier.issn00063495
dc.identifier.issn1542-0086
dc.identifier.urihttp://hdl.handle.net/1721.1/88693
dc.description.abstractA 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.sponsorshipAmerican Society for Engineering Education. National Defense Science and Engineering Graduate Fellowshipen_US
dc.description.sponsorshipNational Institutes of Health (U.S.) (GM065418)en_US
dc.description.sponsorshipNational Institutes of Health (U.S.) (AR33236)en_US
dc.language.isoen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttp://dx.doi.org/10.1529/biophysj.104.058800en_US
dc.rightsArticle 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.sourceElsevier Open Archiveen_US
dc.titleA Coarse-Grained Molecular Model for Glycosaminoglycans: Application to Chondroitin, Chondroitin Sulfate, and Hyaluronic Aciden_US
dc.typeArticleen_US
dc.identifier.citationBathe, 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 Societyen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Biological Engineeringen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemical Engineeringen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Electrical Engineering and Computer Scienceen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Mechanical Engineeringen_US
dc.contributor.mitauthorBathe, Marken_US
dc.contributor.mitauthorRutledge, Gregory C.en_US
dc.contributor.mitauthorGrodzinsky, Alan J.en_US
dc.contributor.mitauthorTidor, Bruceen_US
dc.relation.journalBiophysical Journalen_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsBathe, Mark; Rutledge, Gregory C.; Grodzinsky, Alan J.; Tidor, Bruceen_US
dc.identifier.orcidhttps://orcid.org/0000-0002-3320-3969
dc.identifier.orcidhttps://orcid.org/0000-0002-6199-6855
dc.identifier.orcidhttps://orcid.org/0000-0002-4942-3456
dc.identifier.orcidhttps://orcid.org/0000-0001-8137-1732
mit.licensePUBLISHER_POLICYen_US
mit.metadata.statusComplete


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