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Simulation studies of the insolubility of cellulose
Cornell University.
Cornell University.ORCID iD: 0000-0001-6732-2571
Cornell University.
National Renewable Energy Laboratory.
2010 (English)In: Carbohydrate Research, ISSN 0008-6215, E-ISSN 1873-426X, Vol. 345, no 14, 2060-2066 p.Article in journal (Refereed) Published
Abstract [en]

Molecular dynamics simulations have been used to calculate the potentials of mean force for separating short cellooligomers in aqueous solution as a means of estimating the contributions of hydrophobic stacking and hydrogen bonding to the insolubility of crystalline cellulose. A series of four potential of mean force (pmf) calculations for glucose, cellobiose, cellotriose, and cellotetraose in aqueous solution were performed for situations in which the molecules were initially placed with their hydrophobic faces stacked against one another, and another for the cases where the molecules were initially placed adjacent to one another in a co-planar, hydrogen-bonded arrangement, as they would be in cellulose ID. From these calculations, it was found that hydrophobic association does indeed favor a crystal-like structure over solution, as might be expected. Somewhat more surprisingly, hydrogen bonding also favored the crystal packing, possibly in part because of the high entropic cost for hydrating glucose hydroxyl groups, which significantly restricts the configurational freedom of the hydrogen-bonded waters. The crystal was also favored by the observation that there was no increase in chain configurational entropy upon dissolution, because the free chain adopts only one conformation, as previously observed, but against intuitive expectations, apparently due to the persistence of the intramolecular O3-O5 hydrogen bond.

Place, publisher, year, edition, pages
2010. Vol. 345, no 14, 2060-2066 p.
Keyword [en]
Cellulase, Cellobiohydrolase I, Cellulose, Computer modeling, Molecular dynamics
National Category
Polymer Chemistry Physical Chemistry
URN: urn:nbn:se:kth:diva-47646DOI: 10.1016/j.carres.2010.06.017ISI: 000283481500010ScopusID: 2-s2.0-77956410002OAI: diva2:455878
QC 20111114Available from: 2011-11-11 Created: 2011-11-11 Last updated: 2011-11-14Bibliographically approved

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Bergenstråhle, MalinWohlert, Jakob
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