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Journal Article

Direct computer simulation of water-mediated force between supported phospholipid membranes


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

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Pertsin, A., Platonov, D., & Grunze, M. (2005). Direct computer simulation of water-mediated force between supported phospholipid membranes. The Journal of Chemical Physics, 122(24): 244708, pp. 1-9. doi:10.1063/1.1940568.

Cite as: https://hdl.handle.net/21.11116/0000-0001-AA3A-F
The grand canonical Monte Carlo technique is used to calculate the water-mediated force operating between two supported 1,2-dilauroyl-DL-phosphatidylethanolamine (DLPE) membranes in the short separation range. 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. The long range contributions to the electrostatic interaction energy are treated in the dipole-dipole group-based approximation. The total water-mediated force is analyzed in terms of its hydration component and the component due to the direct interaction between the membranes. The latter is, in addition, partitioned into the electrostatic, van der Waals, and steric repulsion contributions to give an idea of their relative significance in the water-mediated interaction of the membranes.