Origin of short-range repulsion between hydrated phospholipid bilayers: a 
computer simulation study

Pertsin, Alexander; Platonov, Dmitry; Grunze, Michael

doi:10.1021/la0622929

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Origin of short-range repulsion between hydrated phospholipid bilayers: a computer simulation study

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Grunze, Michael
Cellular Biophysics, Max Planck Institute for Medical Research, Max Planck Society;

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Citation

Pertsin, A., Platonov, D., & Grunze, M. (2006). Origin of short-range repulsion between hydrated phospholipid bilayers: a computer simulation study. Langmuir, 23(3), 1388-1393. doi:10.1021/la0622929.

Cite as: https://hdl.handle.net/21.11116/0000-0001-9EE0-0

Abstract

The grand canonical Monte Carlo technique is used to simulate the pressure-distance dependence for supported dilauroylphosphatidylethanolamine (DLPE) membranes. The intra- and intermolecular interactions in the system are described with a combination of an AMBER-based force field for DLPE and a TIP4P model for water. To improve the balance between the pair interactions of like and unlike molecules, the water-lipid interaction potentials are scaled to reproduce the hydration level and intermembrane separation at full hydration. It is found that the short-range water-mediated repulsion originates from the hydration component of the intermembrane pressure, whereas the direct interaction between the membranes remains attractive throughout the pressure range studied (0-5 kbar).