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Biophys J, November 1999, p. 2400-2410, Vol. 77, No. 5

Molecular Dynamics of Synthetic Leucine-Serine Ion Channels in a Phospholipid Membrane

Holly S. Randa,* Lucy R. Forrest,# Gregory A. Voth,* and Mark S. P. Sansom#

 *Department of Chemistry and Henry Eyring Center for Theoretical Chemistry, University of Utah, Salt Lake City, Utah, 84112-0850 USA, and  #Laboratory of Molecular Biophysics, Department of Biochemistry, University of Oxford, Oxford OX1 3QU, England

Molecular dynamics calculations were carried out on models of two synthetic leucine-serine ion channels: a tetrameric bundle with sequence (LSLLLSL)3NH2 and a hexameric bundle with sequence (LSSLLSL)3NH2. Each protein bundle is inserted in a palmitoyloleoylphosphatidylcholine bilayer membrane and solvated by simple point charge water molecules inside the pore and at both mouths. Both systems appear to be stable in the absence of an electric field during the 4 ns of molecular dynamics simulation. The water motion in the narrow pore of the four-helix bundle is highly restricted and may provide suitable conditions for proton transfer via a water wire mechanism. In the wider hexameric pore, the water diffuses much more slowly than in bulk but is still mobile. This, along with the dimensions of the pore, supports the observation that this peptide is selective for monovalent cations. Reasonable agreement of predicted conductances with experimentally determined values lends support to the validity of the simulations.

Biophys J, November 1999, p. 2400-2410, Vol. 77, No. 5
© 1999 by the Biophysical Society   0006-3495/99/11/2400/11  $2.00


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