Origin of short-range repulsion between hydrated phospholipid bilayers: a computer simulation study.
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).
Pertsin
Alexander
A
Angewandte Physikalische Chemie, Universität Heidelberg, Im Neuenheimer Feld 253, D-69120 Heidelberg, Germany.
Platonov
Dmitry
D
Grunze
Michael
M
D003198:Computer Simulation; D008051:Lipid Bilayers / Q000737:chemistry*; D009010:Monte Carlo Method; D010714:Phosphatidylethanolamines / Q000737:chemistry; D055585:Physical Phenomena; D010825:Physics; D011312:Pressure; D014867:Water
D008051:Lipid Bilayers; D010714:Phosphatidylethanolamines; D014867:Water; C007445:1,2-dilauroylphosphatidylethanolamine