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* Department of Chemistry, and Department of Physics and Program in Molecular/Cell Biophysics, University of North Carolina, Chapel Hill, North Carolina 27599
Correspondence: Address reprint requests to S. A. Pandit, E-mail: sagar{at}email.unc.edu; or D. Bostick, E-mail: dbostick{at}physics.unc.edu; or Max L. Berkowitz, E-mail: maxb{at}unc.edu.
Molecular dynamics simulations are performed on two hydrated dipalmitoylphosphatidylcholine bilayer systems: one with pure water and one with added NaCl. Due to the rugged nature of the membrane/electrolyte interface, ion binding to the membrane surface is characterized by the loss of ion hydration. Using this structural characterization, binding of Na+ and Cl- ions to the membrane is observed, although the binding of Cl- is seen to be slightly weaker than that of Na+. Dehydration is seen to occur to a different extent for each type of ion. In addition, the excess binding of Na+ gives rise to a net positive surface charge density just outside the bilayer. The positive density produces a positive electrostatic potential in this region, whereas the system without salt shows an electrostatic potential of zero.
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