Molecular dynamics simulation of monoalkyl glycoside micelles in aqueous solution: Influence of carbohydrate headgroup stereochemistry

Article Abstract:

Comparative molecular dynamics simulations of n-octyl-beta-D-galactopyranoside (beta-C8Gal) and n-octyl-beta-D-glucopyranoside (beta-C8Glc) micelles in aqueous solution are performed to examine the influence of carbohydrate stereochemistry on glycolipid properties at the atomic level. The simulations have predicted the differences in hydrogen bonding for the two headgroup stereochemistrics, including a small difference in inter-headgroup interactions, which might contribute to the higher Tm and Tc values of beta-C8Gal surfactants relative to beta-C8Glc in lyotropic systems.

Stereochemistry

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Conformational analysis of a tetrasaccharide based on NMR spectroscopy and molecular dynamics simulation

Article Abstract:

Molecular dynamics simulations of the tetrasaccharide with explicit water as the solvent reveals that two conformational states are significantly populated at psi-glycosidic torsion angle, defined by C(sub anomeric)-O-C-H, of the (1->3)-linkage. Calculation of order parameters, related to the molecular shape, is based on the inertia tensor and fitting of experimental residual dipolar couplings to different conformational states show that psi(super +) > 0 degree and psi(super -) < 0 degree is the minor conformation in solution.

Nuclear magnetic resonance

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A conformational dynamics study of alpha-L-Rhap-(->2)[alpha-L-Rhap-(1->3)}alpha-L-Rhap-OMe in solution by NMR experiments and molecular simulations

Article Abstract:

The conformational preference of alpha-L-Rhap-(->2)[alpha-L-Rhap-(1->3)}-alpha-L-Rhap-OMe in solution are studied using one-dimensional (super 1)H, (super 1)H T-ROESY experiments and measurement of trans-glycosidic coupling constants. Using a dynamic and population-averaged model, (super 1)H, (super 1)H T-ROE buildup curves are calculated using a full relaxation matrix approach and are found to be in excellent with experimental data, in particular for the inter-residue proton-proton interaction between the terminal residues.

Nuclear magnetic resonance spectroscopy, Properties, Structure

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