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Interaction of the Disaccharide Trehalose with a Phospholipid Bilayer: A Molecular Dynamics Study

Cristina S. Pereira ^* , Roberto D. Lins ^*, Indira Chandrasekhar ^*, Luiz Carlos G. Freitas  and Philippe H. Hünenberger ^*

^* Laboratory of Physical Chemistry, Eidgenössische Technische Hochschule, Hönggerberg, HCI, CH-8093 Zürich, Switzerland; and Departamento de Química, Universidade Federal de São Carlos, 13565905 São Carlos, SP, Brazil

Correspondence: Address reprint requests to Philippe H. Hünenberger, Laboratory of Physical Chemistry, ETH-Hönggerberg, HCI G233, CH 8093 Zürich, Switzerland. Tel.: +41-1-632-5503; Fax: +41-1-632-1039; E-mail: phil{at}igc.phys.chem.ethz.ch.

The disaccharide trehalose is well known for its bioprotective properties. Produced in large amounts during stress periods in the life of organisms able to survive potentially damaging conditions, trehalose plays its protective role by stabilizing biostructures such as proteins and lipid membranes. In this study, molecular dynamics simulations are used to investigate the interaction of trehalose with a phospholipid bilayer at atomistic resolution. Simulations of the bilayer in the absence and in the presence of trehalose at two different concentrations (1 or 2 molal) are carried out at 325 K and 475 K. The results show that trehalose is able to minimize the disruptive effect of the elevated temperature and stabilize the bilayer structure. At both temperature, trehalose is found to interact directly with the bilayer through hydrogen bonds. However, the water molecules at the bilayer surface are not completely replaced. At high temperature, the protective effect of trehalose is correlated with a significant increase in the number of trehalose-bilayer hydrogen bonds, predominantly through an increase in the number of trehalose molecules bridging three or more lipid molecules.

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