α,α-Trehalose−Water Solutions. II. Influence of Hydrogen Bond Connectivity on Transport Properties

Magazù, Salvatore; Maisano, G.; Middendorf, H.D.; Migliardo, P.; Musolino, and A. M.; Villari, Valentina

doi:10.1021/jp980235l

Cited by 50 publications

(48 citation statements)

References 17 publications

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“…84 The temperature dependent diffusion coefficient measurements of binary water− trehalose mixtures show that the activation energy for the diffusive motion falls in the typical hydrogen bond energy range. 85 We also observe that the translational dynamics of trehalose remains essentially unchanged for both the binary NT and ternary NUT systems. On the other hand, the diffusion coefficient of urea decreases from 1.15 × 10 −5 cm 2 s −1 in the binary NU system to 0.35 × 10 −5 cm 2 s −1 in the ternary NUT system.…”

Section: Resultsmentioning

confidence: 62%

Exploring the Counteracting Mechanism of Trehalose on Urea Conferred Protein Denaturation: A Molecular Dynamics Simulation Study

Paul

2015

J. Phys. Chem. B

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To provide the underlying mechanism of the inhibiting effect of trehalose on the urea denatured protein, we perform classical molecular dynamics simulations of N-methylacetamide (NMA) in aqueous urea and/or trehalose solution. The site-site radial distribution functions and hydrogen bond properties indicate in binary urea solution the replacement of NMA-water hydrogen bonds by NMA-urea hydrogen bonds. On the other hand, in ternary urea and trehalose solution, trehalose does not replace the NMA-urea hydrogen bonds significantly; rather, it forms hydrogen bonds with the NMA molecule. The calculation of a preferential interaction parameter shows that, at the NMA surface, trehalose molecules are preferred and the preference for urea decreases slightly in ternary solution with respect to the binary solution. The exclusion of urea molecules in the ternary urea-NMA-trehalose system causes alleviation in van der Waals interaction energy between urea and NMA molecules. Our findings also reveal the following: (a) trehalose and urea induced second shell collapse of water structure, (b) a reduction in the mean trehalose cluster size in ternary solution, and (c) slowing down of translational motion of solution species in the presence of osmolytes. Implications of these results for the molecular explanations of the counteracting mechanism of trehalose on urea induced protein denaturation are discussed.

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Section: Resultsmentioning

confidence: 62%

Exploring the Counteracting Mechanism of Trehalose on Urea Conferred Protein Denaturation: A Molecular Dynamics Simulation Study

Paul

2015

J. Phys. Chem. B

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“…Finally, it has also been suggested that the dependence of trehalose diffusion coefficient on concentration might reflect an aggregative process. 39,40 Trehalose self-association has further been demonstrated in ternary mixtures. The simulations of Lins et al have shown that trehalose at a moderate concentration of 0.5 M can cluster around the protein lysozyme, thereby trapping a thin layer of water molecules with modified solvation properties around the protein.…”

Section: Introductionmentioning

confidence: 96%

Linking Trehalose Self-Association with Binary Aqueous Solution Equation of State

Sapir

Harries

2010

J. Phys. Chem. B

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In aqueous solutions, trehalose possesses a high propensity to form hydrogen bonds with water as well as other trehalose molecules. This hydrogen bonding not only affects water structure but also promotes extensive concentration dependent aggregation of trehalose molecules, which may impact trehalose's role as a protective cosolute to biomacromolecules. To study the association of trehalose in aqueous solutions over a wide concentration range, we used molecular dynamics simulations based on two different force fields, as well as vapor pressure osmometry. By analyzing trehalose cluster size and fractal dimension in simulations, we estimate the cluster percolation threshold at 1.5-2.2 m. Experimentally, trehalose solutions showed positive deviations from ideal van't Hoff's law that grew with concentration. These variations in osmotic pressure can be explained using a simple equation of state that accounts for the repulsive excluded volume interactions between trehalose molecules as well as attractions reflected in sugar clustering. We find that simulations with both applied force fields result in reasonable representations of the solution equation of state. However, in contrast to experiments, the balance between the repulsive and attractive trehalose-trehalose interactions in simulations results in a slightly negative deviation from ideality, probably due to the moderately overaggregative nature of the force fields used.

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“…In this case, the particularly strong bioprotective capacity of TRH could be in large part a consequence of its very limited conformational flexibility in solution (low entropy cost of rigidification), secondary factors [19,20,81] being a favorable hydroxyl group disposition [82,83] (to interact with a planar surface), a strong propensity to self-aggregate [84,85], strong kosmotropic properties [86][87][88][89][90][91][92][93][94], an elevated glass transition temperature [81,95] (contribution of the VIH), a high chemical stability [81] (against acidic or enzymatic hydrolysis) and an antioxidant activity [96,97].…”

Section: Introductionmentioning

confidence: 99%

Interaction of the disaccharides trehalose and gentiobiose with lipid bilayers: A comparative molecular dynamics study

Horta

Perić-Hassler

Hünenberger

2010

Journal of Molecular Graphics and Modelling

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α,α-Trehalose−Water Solutions. II. Influence of Hydrogen Bond Connectivity on Transport Properties

Cited by 50 publications

References 17 publications

Exploring the Counteracting Mechanism of Trehalose on Urea Conferred Protein Denaturation: A Molecular Dynamics Simulation Study

Exploring the Counteracting Mechanism of Trehalose on Urea Conferred Protein Denaturation: A Molecular Dynamics Simulation Study

Linking Trehalose Self-Association with Binary Aqueous Solution Equation of State

Interaction of the disaccharides trehalose and gentiobiose with lipid bilayers: A comparative molecular dynamics study

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