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Temperature Dependence of Hydroxymethyl Group Rotamer Populations in Cellooligomers
KTH, Skolan för kemivetenskap (CHE), Fiber- och polymerteknologi. KTH, Skolan för kemivetenskap (CHE), Centra, Wallenberg Wood Science Center.
KTH, Skolan för kemivetenskap (CHE), Fiber- och polymerteknologi. KTH, Skolan för kemivetenskap (CHE), Centra, Wallenberg Wood Science Center.
KTH, Skolan för kemivetenskap (CHE), Fiber- och polymerteknologi. KTH, Skolan för kemivetenskap (CHE), Centra, Wallenberg Wood Science Center.
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2015 (engelsk)Inngår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 119, nr 30, s. 9559-9570Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Empirical force fields for computer simulations of carbohydrates are often implicitly assumed to be valid also at temperatures different from room temperature for which they were optimited: Herein, the temperature dependence of the hydroxymethyl group rotamer populations in short oligogaccharides is invegtigated using Molecular dynamics simulations and NMR spectroscopy. Two oligosaccharides, methyl beta-cellobioside and beta-cellotetraose were simulated using three different carbohydrate force fields (CHARMM C35, GLYCAM06, and GROMOS 56A(carbo)) in combination with different water models (SPC, SPC/E, and TIP3P) using replica exchange molecular dynamics simulations. For comparison, hydroxymethyl group rotamer populations were investigated for methyl beta-cellobioside and cellopentaose based- on measured NMR (3)J(H5,H6) coupling constants, in the latter case by using a chemical shift selective NMR-filter. Molecular dynamics simulations in combination with NMR spectroscopy show that the temperature dependence of the hydroxymethyl rotamer population in these short cellooligomers, in the range 263-344 K, generally becomes exaggerated in simulations when compared to experimental data, but also that it is dependent on simulation conditions, and most notably properties of the water model.

sted, utgiver, år, opplag, sider
2015. Vol. 119, nr 30, s. 9559-9570
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Identifikatorer
URN: urn:nbn:se:kth:diva-173161DOI: 10.1021/acs.jpcb.5b02866ISI: 000359031400009Scopus ID: 2-s2.0-84938251537OAI: oai:DiVA.org:kth-173161DiVA, id: diva2:854694
Forskningsfinansiär
Swedish Research CouncilKnut and Alice Wallenberg FoundationSwedish Foundation for Strategic Research
Merknad

QC 20150917

Tilgjengelig fra: 2015-09-17 Laget: 2015-09-07 Sist oppdatert: 2017-12-04bibliografisk kontrollert

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