Trehalose ( -D-gluco-pyranosyl -D-glucopyranoside). Hydrogen atoms are not shown to maintain clarity. Glycosidic dihedral angles and are also shown.
(a) Density of trehalose-glycerol mixtures at (엯) from MD simulations (this work), (×) Conrad and de Pablo (Ref. 24 ), and (▵) experimental value (Ref. 37 ); (b) composition dependence of the mean-square displacement at ; (c) vs ; (d) effect of composition on the lifetime of the hydrogen bonds ; and (e) on the occupancy of hydrogen bonds at .
Mean-square displacement (in ) as a function of time (in ps) for trehalose at 200, 250, and .
Plot of the density ( in ) as a function of temperature (in K) for the 5% glycerol–95% trehalose mixture.
Average dihedral angles of glycosidic oxygens at for various compositions throughout the MD trajectory. and are the dihedral angles formed by C1, O1, C2, HC2 and C2, O1, C1, HC1, respectively. ∎ indicates the values of these dihedral angles for pure trehalose in the crystalline state. The inset shows the same data plotted over whole space of dihedral angles. The dotted line is the diagonal line.
Comparison of the mean-square displacement (in ) between all trehalose molecules and 25% of those that form long-living hydrogen bonds.
Radial distribution function between (a) all O10 and O11 oxygens in trehalose and all the oxygen atoms in glycerol, (b) all hydroxyl oxygens in trehalose and all the oxygen atoms in glycerol for various compositions and at .
Snapshots illustrating glycerol and trehalose hydrogen bond formation from MD simulations of the 5% glycerol–95% trehalose mixture. Snapshots were created using the VMD molecular visualization program (Ref. 40 ).
Mean-square displacement (in ) at various temperatures and estimates for the glass transition temperatures of pure trehalose and mixtures. Experimental data are from Ref. 25 .
Hydrogen bond lifetime (in ps) and occupancy for pure trehalose and mixtures at various temperatures.
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