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Biophys J, April 2002, p. 1818-1827, Vol. 82, No. 4

Molecular Dynamics Simulation of Dipalmitoylphosphatidylserine Bilayer with Na+ Counterions

Sagar A. Pandit and Max L. Berkowitz

Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599 USA

We performed a molecular dynamics simulation of dipalmitoylphosphatidylserine (DPPS) bilayer with Na+ counterions. We found that hydrogen bonding between the NH<UP><SUB>3</SUB><SUP>+</SUP></UP> group and the phosphate group leads to a reduction in the area per headgroup when compared to the area in dipalmitoylphosphatidylcholine bilayer. The Na+ ions bind to the oxygen in the carboxyl group of serine, thus giving rise to a dipolar bilayer similar to dipalmitoylphosphatidylethanolamine bilayer. The results of the simulation show that counterions play a crucial role in determining the structural and electrostatic properties of DPPS bilayer.

Biophys J, April 2002, p. 1818-1827, Vol. 82, No. 4
© 2002 by the Biophysical Society   0006-3495/02/04/1818/10  $2.00


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