dc.contributor.authorSeviour, Thomas
dc.contributor.authorMalde, Alpeshkumar K.
dc.contributor.authorKjelleberg, Staffan
dc.contributor.authorYuan, Zhiguo
dc.contributor.authorMark, Alan E.
dc.date.accessioned2013-08-02T03:54:58Z
dc.date.available2013-08-02T03:54:58Z
dc.date.copyright2012en_US
dc.date.issued2012
dc.identifier.citationSeviour, T., Malde, A. K., Kjelleberg, S., Yuan, Z.,& Mark, A. E. (2012). Molecular Dynamics Unlocks Atomic Level Self-Assembly of the Exopolysaccharide Matrix of Water-Treatment Granular Biofilms. Biomacromolecules, 13(6), 1965-1972.en_US
dc.identifier.urihttp://hdl.handle.net/10220/12866
dc.description.abstractBiofilm formation, in which bacteria are embedded within an extracellular matrix, is the default form of microbial life in most natural and engineered habitats. In this work, atomistic molecular dynamics simulations were employed to examine the self-assembly of the polysaccharide Granulan to provide insight into the molecular interactions that lead to biofilm formation. Granulan is a major gel forming matrix component of granular microbial biofilms found in used-water treatment systems. Molecular dynamics simulations showed that Granulan forms an antiparallel double helix stabilized by complementary hydrogen bonds between the β-glucosamine of one strand and the N-acetyl-β-galactosamine–2-acetoamido-2-deoxy-α-galactopyranuronic pair of the other in both the presence and absence of Ca2+. It is shown that Ca2+ binds primarily to the carboxyl group of the terminal hexuronic acid of the sugar branch and that interactions between branches mediated by Ca2+ suggest a possible mechanism for strengthening gels by facilitating interhelical bridging.en_US
dc.language.isoenen_US
dc.relation.ispartofseriesBiomacromoleculesen_US
dc.titleMolecular dynamics unlocks atomic level self-assembly of the exopolysaccharide matrix of water-treatment granular biofilmsen_US
dc.typeJournal Article
dc.identifier.doihttp://dx.doi.org/10.1021/bm3005808


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