title: Direct computer simulation of water-mediated force between supported phospholipid membranes.
abstract: 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.
authors.affiliation: Angewandte Physikalische Chemie, Universität Heidelberg, Germany.
authors.forename: Alexander
authors.initials: A
authors.lastname: Pertsin
authors.forename: Dmitry
authors.initials: D
authors.lastname: Platonov
authors.forename: Michael
authors.initials: M
authors.lastname: Grunze
mesh_terms: D003198:Computer Simulation; D008563:Membrane Lipids / Q000737:chemistry*; D008961:Models, Structural; D009010:Monte Carlo Method; D010714:Phosphatidylethanolamines / Q000737:chemistry*; D055672:Static Electricity; D014867:Water / Q000737:chemistry*
chemical_list: D008563:Membrane Lipids; D010714:Phosphatidylethanolamines; D014867:Water; C007445:1,2-dilauroylphosphatidylethanolamine