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Jeffrey R Errington - One of the best experts on this subject based on the ideXlab platform.

  • a computational study of hydration solution structure and dynamics in dilute Carbohydrate solutions
    Journal of Chemical Physics, 2005
    Co-Authors: Sau Lawrence Lee, Pablo G Debenedetti, Jeffrey R Errington
    Abstract:

    We report results from a molecular simulation study of the structure and dynamics of water near single Carbohydrate Molecules (glucose, trehalose, and sucrose) at 0 and 30 °C. The presence of a Carbohydrate Molecule has a number of significant effects on the microscopic water structure and dynamics. All three Carbohydrates disrupt the tetrahedral arrangement of proximal water Molecules and restrict their translational and rotational mobility. These destructuring effects and slow dynamics are the result of steric constraints imposed by the Carbohydrate Molecule and of the ability of a Carbohydrate to form stable H bonds with water, respectively. The Carbohydrates induce a pronounced decoupling between translational and rotational motions of proximal water Molecules.

Sau Lawrence Lee - One of the best experts on this subject based on the ideXlab platform.

  • a computational study of hydration solution structure and dynamics in dilute Carbohydrate solutions
    Journal of Chemical Physics, 2005
    Co-Authors: Sau Lawrence Lee, Pablo G Debenedetti, Jeffrey R Errington
    Abstract:

    We report results from a molecular simulation study of the structure and dynamics of water near single Carbohydrate Molecules (glucose, trehalose, and sucrose) at 0 and 30 °C. The presence of a Carbohydrate Molecule has a number of significant effects on the microscopic water structure and dynamics. All three Carbohydrates disrupt the tetrahedral arrangement of proximal water Molecules and restrict their translational and rotational mobility. These destructuring effects and slow dynamics are the result of steric constraints imposed by the Carbohydrate Molecule and of the ability of a Carbohydrate to form stable H bonds with water, respectively. The Carbohydrates induce a pronounced decoupling between translational and rotational motions of proximal water Molecules.

Pablo G Debenedetti - One of the best experts on this subject based on the ideXlab platform.

  • a computational study of hydration solution structure and dynamics in dilute Carbohydrate solutions
    Journal of Chemical Physics, 2005
    Co-Authors: Sau Lawrence Lee, Pablo G Debenedetti, Jeffrey R Errington
    Abstract:

    We report results from a molecular simulation study of the structure and dynamics of water near single Carbohydrate Molecules (glucose, trehalose, and sucrose) at 0 and 30 °C. The presence of a Carbohydrate Molecule has a number of significant effects on the microscopic water structure and dynamics. All three Carbohydrates disrupt the tetrahedral arrangement of proximal water Molecules and restrict their translational and rotational mobility. These destructuring effects and slow dynamics are the result of steric constraints imposed by the Carbohydrate Molecule and of the ability of a Carbohydrate to form stable H bonds with water, respectively. The Carbohydrates induce a pronounced decoupling between translational and rotational motions of proximal water Molecules.

Saskia Alexandra - One of the best experts on this subject based on the ideXlab platform.

  • The effect of stereochemistry on Carbohydrate hydration in aqueous solutions
    1992
    Co-Authors: Saskia Alexandra
    Abstract:

    Although-Carbohydrates are widely used, not much is known about the stereochemical aspects of hydration of Carbohydrates. For D-aldohexoses, for example, there are eight different stereoisomers. Just how the hydroxy topology of a Carbohydrate Molecule influences the hydration behaviour in water is rather unclear. An effort is being made in this thesis to describe how the hydration depends on the stereochemistry of a Carbohydrate. ... Zie: Summary

Engberts Jbfn - One of the best experts on this subject based on the ideXlab platform.

  • STEREOCHEMICAL ASPECTS OF HYDRATION OF CarbohydrateS IN AQUEOUS-SOLUTIONS .2. KINETIC MEDIUM EFFECTS
    1992
    Co-Authors: Sa Galema, Mj Blandamer, Engberts Jbfn
    Abstract:

    Rate constants for the hydrolysis of 1-benzoyl-3-phenyl-1,2,4-triazole in aqueous solutions of Carbohydrates have been measured as a function of molality and nature of added mono- and disaccharides. The kinetic medium effects induced by the Carbohydrates originate from hydration sphere overlap effects. The results are analyzed using the additivity principle and reveal specificity in the stereochemical aspects of hydration. The major effect determining the hydration of a monosaccharide appears to be the position of the OH(4) group in conjunction with OH(2). The position of the carbonyl function and the number of equatorial groups present in the Molecule are of minor importance. The experimentally obtained G(C) values, which are representative of the interaction between the Carbohydrate and the initial state and activated complex for the hydrolysis reaction, show that the hydration of the Carbohydrates is mainly determined by the methine moieties. The G(CHOH,endo) values obtained for the dominant conformers in solution point to a similar conclusion. With an increase in compatibility of the Carbohydrate Molecule with the three-dimensional hydrogen-bond structure of water, the hydroxy groups become less important in determining Carbohydrate-solute interactions. This might be important in molecular recognition, since under these conditions the Carbohydrates are recognized as hydrophobic moieties. For disaccharides the medium effects are larger than expected on the basis of the medium effect of two monosaccharide subunits. We suggest that this is caused by a cooperativity effect, which makes the methine moieties even more dominant in governing the hydration characteristics. The G(C) values reveal that the type of linkage in the disaccharide Molecule hardly influences the kinetic medium effect. Only when one of the monosaccharide subunits has an axial OH(4) or when there is a 1-3 type of linkage between the moieties is a significantly different G(C) found. It is suggested that the compatibility of the Carbohydrates with the three-dimensional hydrogen-bond structure of water largely depends on the compatibility of the next nearest neighbor oxygens of the Carbohydrate Molecule with the nearest or next nearest neighbor oxygens of liquid water