Journal of Molecular Graphics & Modelling published new progress about 85618-21-9. 85618-21-9 belongs to alcohols-buliding-blocks, auxiliary class Tetrahydropyran,Chiral,sulfides,Alcohol, name is (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(octylthio)tetrahydro-2H-pyran-3,4,5-triol, and the molecular formula is C14H28O5S, SDS of cas: 85618-21-9.
Konidala, Praveen published the artcileMolecular dynamics characterization of n-octyl-β-D-glucopyranoside micelle structure in aqueous solution, SDS of cas: 85618-21-9, the publication is Journal of Molecular Graphics & Modelling (2006), 25(1), 77-86, database is CAplus and MEDLINE.
N-Octyl-β-D-glucopyranoside (OG) is a non-ionic glycolipid, which is used widely in biotech. and biochem. applications. All-atom mol. dynamics simulations from two different initial coordinates and velocities in explicit solvent have been performed to characterize the structural behavior 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 min. 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 mols., and thus hydrate the micelle surface effectively.
Journal of Molecular Graphics & Modelling published new progress about 85618-21-9. 85618-21-9 belongs to alcohols-buliding-blocks, auxiliary class Tetrahydropyran,Chiral,sulfides,Alcohol, name is (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(octylthio)tetrahydro-2H-pyran-3,4,5-triol, and the molecular formula is C14H28O5S, SDS of cas: 85618-21-9.
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