Molecular dynamics characterization of n-octyl-beta-D-glucopyranoside micelle structure in aqueous solution

Konidala, P, He, LZ and Niemeyer, B (2006) Molecular dynamics characterization of n-octyl-beta-D-glucopyranoside micelle structure in aqueous solution. Journal of Molecular Graphics & Modelling, 25 1: 77-86. doi:10.1016/j.jmgm.2005.11.008

Author Konidala, P
He, LZ
Niemeyer, B
Title Molecular dynamics characterization of n-octyl-beta-D-glucopyranoside micelle structure in aqueous solution
Journal name Journal of Molecular Graphics & Modelling   Check publisher's open access policy
ISSN 1093-3263
Publication date 2006
Sub-type Article (original research)
DOI 10.1016/j.jmgm.2005.11.008
Volume 25
Issue 1
Start page 77
End page 86
Total pages 10
Place of publication New York
Publisher Elsevier Science Inc
Collection year 2006
Language eng
Subject C1
Abstract n-Octyl-beta-D-glueopyranoside (OG) is a non-ionic glycolipid, which is used widely in biotechnical and biochemical applications. All-atom molecular dynamics simulations from two different initial coordinates and velocities in explicit solvent have been performed to characterize the structural behaviour of an OG aggregate at equilibrium conditions. Geometric packing properties determined from the simulations and small angle neutron scattering experiment state that OG micelles are more likely to exist in a non-spherical shape, even at the concentration range near to the critical micelle concentration (0.025 M). Despite few large deviations in the principal moment of inertia ratios, the average micelle shape calculated from both simulations is a prolate ellipsoid. The deviations at these time scales are presumably the temporary shape change of a micelle. However, the size of the micelle and the accessible surface areas were constant during the simulations with the micelle surface being rough and partially elongated. Radial distribution functions computed for the hydroxyl oxygen atoms of an OG show sharper peaks at a minimum van der Waals contact distance than the acetal oxygen, ring oxygen, and anomeric carbon atoms. This result indicates that these atoms are pointed outwards at the hydrophilic/hydrophobic interface, form hydrogen bonds with the water molecules, and thus hydrate the micelle surface effectively. (c) 2005 Elsevier Inc. All rights reserved.
Keyword Glycolipids
Molecular Dynamic Simulations
Micelle Structure
Radial Distribution Functions
Aggregate Surface
Biochemical Research Methods
Biochemistry & Molecular Biology
Computer Science, Interdisciplinary Applications
Sodium Dodecyl-sulfate
Small-angle Neutron
Glucoside Micelles
Chemical Properties
Octanoate Micelle
Q-Index Code C1

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Created: Wed, 15 Aug 2007, 08:59:38 EST