How Homogeneous Are the Trehalose, Maltose, and Sucrose Water Solutions? An Insight from Molecular Dynamics Simulations

The structural properties resulting from the reciprocal influence between water and three well-known homologous disaccharides, namely, trehalose, maltose, and sucrose, in aqueous solutions have been investigated in the 4−66 wt % concentration range by means of molecular dynamics computer simulations...

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Bibliographic Details
Published in:The journal of physical chemistry. B 2005-06, Vol.109 (21), p.11046-11057
Main Authors: Lerbret, A, Bordat, P, Affouard, F, Descamps, M, Migliardo, F
Format: Article
Language:English
Subjects:
Biophysics - methods
Chemical Phenomena
Chemical Sciences
Chemistry, Physical
Computer Simulation
Disaccharides - chemistry
Glycosides - chemistry
Hydrogen Bonding
Maltose - chemistry
Models, Chemical
Molecular Conformation
Solutions
Sucrose - chemistry
Temperature
Time Factors
Trehalose - chemistry
Water - chemistry
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Summary:The structural properties resulting from the reciprocal influence between water and three well-known homologous disaccharides, namely, trehalose, maltose, and sucrose, in aqueous solutions have been investigated in the 4−66 wt % concentration range by means of molecular dynamics computer simulations. Hydration numbers clearly show that trehalose binds to a larger number of water molecules than do maltose or sucrose, thus affecting the water structure to a deeper extent. Two-dimensional radial distribution functions of trehalose solutions definitely reveal that water is preferentially localized at the hydration sites found in the trehalose dihydrate crystal, this tendency being enhanced when increasing trehalose concentration. Over a rather wide concentration range (4−49 wt %), the fluctuations of the radius of gyration and of the glycosidic dihedral angles of trehalose indicate a higher flexibility with respect to maltose and sucrose. At sugar concentrations between 33 and 66 wt %, the mean sugar cluster size and the number of sugar−sugar hydrogen bonds formed within sugar clusters reveal that trehalose is able to form larger clusters than sucrose but smaller than maltose. These features suggest that trehalose−water mixtures would be more homogeneous than the two others, thus reducing both desiccation stresses and ice formation.
ISSN:1520-6106
1520-5207
DOI:10.1021/jp0468657