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dc.contributor.authorWinger, Moritz
dc.contributor.authorChristen, Markus
dc.contributor.authorF. van Gunsteren, Wilfred
dc.date.accessioned2017-05-03T16:02:49Z
dc.date.available2017-05-03T16:02:49Z
dc.date.issued2009
dc.date.modified2011-08-29T05:58:01Z
dc.identifier.issn16879341
dc.identifier.doi10.1155/2009/307695
dc.identifier.urihttp://hdl.handle.net/10072/37920
dc.description.abstractMolecular dynamics (MD) simulations were used to monitor the stability and conformation of double-stranded and single-stranded amyloses and single-stranded cellulose oligomers containing 9 sugar moieties in solution as a function of solvent composition, ionic strength, temperature, and methylation state. This study along with other previous studies suggests that hydrogen bonds are crucial for guaranteeing the stability of the amylose double helix. Single-stranded amylose forms a helical structure as well, and cellulose stays highly elongated throughout the simulation time, a behavior that was also observed experimentally. In terms of coordination of solute hydroxyl groups with ions, amylose shows entropy-driven coordination of calcium and sulfate ions, whereas cellulose-ion coordination seems to be enthalpy-dominated. This indicates that entropy considerations cannot be neglected when explaining the structural differences between amyloses and celluloses.
dc.description.peerreviewedYes
dc.description.publicationstatusYes
dc.format.extent2165276 bytes
dc.format.mimetypeapplication/pdf
dc.languageEnglish
dc.language.isoeng
dc.publisherHindawi Publishing Corporation
dc.publisher.placeUnited States
dc.relation.ispartofstudentpublicationN
dc.relation.ispartofpagefrom1
dc.relation.ispartofpageto8
dc.relation.ispartofjournalInternational Journal of Carbohydrate Chemistry
dc.relation.ispartofvolume2009
dc.rights.retentionY
dc.subject.fieldofresearchBiological Sciences not elsewhere classified
dc.subject.fieldofresearchcode069999
dc.titleOn the conformational properties of amylose and cellulose oligomers in solution
dc.typeJournal article
dc.type.descriptionC1 - Articles
dc.type.codeC - Journal Articles
dcterms.licensehttp://creativecommons.org/licenses/by-nc-sa/2.1/au/
gro.rights.copyright© The Author(s) 2009. The attached file is posted here with permission of the copyright owners for your personal use only. No further distribution permitted.For information about this journal please refer to the journal's website. The online version of this work is licensed under a Creative Commons License, available at http://creativecommons.org/licenses/by-nc-sa/2.1/au/
gro.date.issued2009
gro.hasfulltextFull Text
gro.griffith.authorWinger, Moritz


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