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Hyaluronan random coils in electrolyte solutions—a molecular dynamics study

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dc.title Hyaluronan random coils in electrolyte solutions—a molecular dynamics study en
dc.contributor.author Ingr, Marek
dc.contributor.author Kutálková, Eva
dc.contributor.author Hrnčiřík, Josef
dc.relation.ispartof Carbohydrate Polymers
dc.identifier.issn 0144-8617 Scopus Sources, Sherpa/RoMEO, JCR
dc.date.issued 2017
utb.relation.volume 170
dc.citation.spage 289
dc.citation.epage 295
dc.type article
dc.language.iso en
dc.publisher Elsevier
dc.identifier.doi 10.1016/j.carbpol.2017.04.054
dc.relation.uri https://www.sciencedirect.com/science/article/pii/S0144861717304538
dc.subject Hyaluronan en
dc.subject Molecular dynamics en
dc.subject Dihedral angle en
dc.subject Radius of gyration en
dc.subject Electrolyte en
dc.description.abstract A computational method of modeling random coils of hyaluronan was developed based on the molecular-dynamics simulations. An oligosaccharide of 48 monosaccharide units was equilibrated within a 70–100 ns simulation and randomly chosen pieces of this molecule from different simulation frames were combined to constitute a long polysaccharide chain, both for hyaluronan and its non-ionic analog containing glucose instead of glucuronic acid. The dihedral angles of the glycoside connections of the pieces obeyed the statistics deduced from the simulation. The simulations were performed at various concentrations of NaCl and MgCl2. The calculated radii of gyration show a striking agreement with experimental data from the literature and indicate a key importance of the polymer-ion interactions for the random-coil conformation, but a low influence of the excluded volume of the chain and the carboxylate-groups repulsion. The method has thus the potential to become a versatile tool of modeling macromolecules of various semirigid polymers. © 2017 Elsevier Ltd en
utb.faculty Faculty of Technology
dc.identifier.uri http://hdl.handle.net/10563/1007345
utb.identifier.obdid 43876698
utb.identifier.scopus 2-s2.0-85018253852
utb.identifier.wok 000402942900034
utb.identifier.pubmed 28521999
utb.identifier.coden CAPOD
utb.source j-scopus
dc.date.accessioned 2017-09-08T12:14:43Z
dc.date.available 2017-09-08T12:14:43Z
dc.description.sponsorship National Grid Infrastructure MetaCentrum, provided under the program "Projects of Large Research, Development, and Innovations Infrastructures" [CESNET LM2015042]
utb.contributor.internalauthor Ingr, Marek
utb.contributor.internalauthor Kutálková, Eva
utb.contributor.internalauthor Hrnčiřík, Josef
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