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Title: Molecular dynamics simulation of a dipalmitoylphosphatidylcholine bilayer with NaCl. Author: Pandit SA, Bostick D, Berkowitz ML. Journal: Biophys J; 2003 Jun; 84(6):3743-50. PubMed ID: 12770880. Abstract: 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.[Abstract] [Full Text] [Related] [New Search]