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Temperature Depende...
Temperature Dependence of Hydroxymethyl Group Rotamer Populations in Cellooligomers
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- Angles d'Ortoli, Thibault (författare)
- Stockholms universitet,Institutionen för organisk kemi
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- Sjöberg, Nils A. (författare)
- KTH,Fiber- och polymerteknologi,Wallenberg Wood Science Center
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- Vasiljeva, Polina (författare)
- KTH,Fiber- och polymerteknologi,Wallenberg Wood Science Center
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- Lindman, Jonas (författare)
- KTH,Fiber- och polymerteknologi,Wallenberg Wood Science Center
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- Widmalm, Göran (författare)
- Stockholms universitet,Institutionen för organisk kemi
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- Bergenstråhle-Wohlert, Malin (författare)
- KTH,Fiber- och polymerteknologi,Wallenberg Wood Science Center
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- Wohlert, Jakob (författare)
- KTH,Fiber- och polymerteknologi,Wallenberg Wood Science Center
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(creator_code:org_t)
- 2015-07-20
- 2015
- Engelska.
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Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 119:30, s. 9559-9570
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https://su.diva-port... (primary) (Raw object)
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http://su.diva-porta...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- organisk kemi
- Organic Chemistry
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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