Biophys J, December 2001, p. 3339-3345, Vol. 81, No. 6

Membrane Structural Perturbations Caused by Anesthetics and Nonimmobilizers: A Molecular Dynamics Investigation

Laure Koubi,^* Mounir Tarek,^* Sanjoy Bandyopadhyay,^* Michael L. Klein,^* and Daphna Scharf^*

 ^*Center for Molecular Modeling, Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323;  NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8562; and   Department of Anesthesia, Medical Center, University of Pennsylvania, Philadelphia, Pennsylvania 19104-4283 USA

The structural perturbations of the fully hydrated dimyristoyl-phosphatidylcholine bilayer induced by the presence of hexafluoroethane C_2F6, a "nonimmobilizer," have been examined by molecular dynamics simulations and compared with the effects produced by halothane CF₃CHBrCl, an "anesthetic," on a similar bilayer (DPPC) (Koubi et al., Biophys. J. 2000.78:800). We find that the overall structure of the lipid bilayer and the zwitterionic head-group dipole orientation undergo only a slight modification compared with the pure lipid bilayer, with virtually no change in the potential across the interface. This is in contrast to the anesthetic case in which the presence of the molecule led to a large perturbation of the electrostatic potential across to the membrane interface. Similarly, the analysis of the structural and dynamical properties of the lipid core are unchanged in the presence of the nonimmobilizer although there is a substantial increase in the microscopic viscosity for the system containing the anesthetic. These contrasting perturbations of the lipid membrane caused by those quite similarly sized molecules may explain the difference in their physiological effects as anesthetics and nonimmobilizers, respectively.

Biophys J, December 2001, p. 3339-3345, Vol. 81, No. 6
© 2001 by the Biophysical Society   0006-3495/01/12/3339/07  $2.00

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