AVS 52nd International Symposium
    Biomaterial Interfaces Wednesday Sessions
       Session BI2-WeM

Paper BI2-WeM3
Computer Simulation of Water-Mediated Force between Supported Phospholipid Membranes

Wednesday, November 2, 2005, 9:00 am, Room 312

Session: Biomembranes and Spectroscopy
Presenter: M. Grunze, University of Maine and University of Heidelberg, Germany
Authors: A. Pertsin, University of Heidelberg, Germany
M. Grunze, University of Maine and University of Heidelberg, Germany
Correspondent: Click to Email
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 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.