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Glucose orientation and dynamics in α-, β-, and γ-cyclodextrins
Stockholm University, Faculty of Science, Department of Organic Chemistry.
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2008 (English)In: The Journal of Physical Chemistry B, ISSN 1089-5647, Vol. 112, no 47, 15151–15157- p.Article in journal (Refereed) Published
Abstract [en]

We investigate, using molecular dynamics (MD) computer simulations, the conformational behavior of α-, β-, and γ-cyclodextrins (CDs). Our analysis of a 30 ns trajectory of CD solution dynamics reveals the underlying conformational behaviours of the CDs that explain their relative flexibility. The distributions of the torsion angles related to the glycosidic linkages, P(ϕ,ψ) were calculated for the three CDs. Most noticeable is the limited range in ϕ torsion rotations compared with ψ rotations for all the CDs. This difference between the three CDs is amplified in the motion and dynamics of their glucose monomers when we monitor their orientational and librational positions relative to the macrocyclic mean plane. The relaxation times of the monomers to their equilibrium orientations follow the pattern γ-CD > α-CD > β-CD. The root-mean-square deviations of the motion of the monomer centers of mass from the mean macrocyclic planes exhibit the same trend.

Place, publisher, year, edition, pages
2008. Vol. 112, no 47, 15151–15157- p.
Keyword [en]
Conformational Analysis, CHARMM, Molecular Dynamics, Computer Simulations, Cyclodextrin, Time Correlation Functions, Carbohydrates, NMR, Macrocyclic, Solubility
URN: urn:nbn:se:su:diva-15148DOI: doi:10.1021/jp805174yISI: 000261056400057OAI: diva2:181668
Available from: 2009-01-26 Created: 2009-01-26 Last updated: 2011-01-10Bibliographically approved

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Widmalm, GöranMaliniak, Arnold
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Department of Organic Chemistry

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