Simulations of a hydrated lipid bilayer with a polarizable force field

PHYS 329

Edward Harder1, Alexander D. MacKerell Jr.2, and Benoit Roux1. (1) Biochemistry and Molecular Biology, University of Chicago, 929 East 57th St., Chicago, IL 60637, (2) Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, 20 Penn St., HSF II - Room 629, Baltimore, MD 21201
The interface between water and a lipid membrane gives rise to an electrostatic environment that can sensitively impact the distribution of charged species across the hydrated bilayer. Molecular dynamics simulations, which have proven to be a powerful tool in the study of lipid bilayers, can be used to characterise this environment. However, past efforts have relied upon models that do not adequately address the potentially consequential role played by electronic polarizability. Using a recently developed polarizable Drude oscillator force field for lipids we present a molecular dynamics study of a fully polarizable hydrated DPPC bilayer. We investigate the electrostatic properties of the polarizable lipid bilayer model and aim to elucidate the role played by electrostatic polarizability.

PHYS Poster Session - Water Mediated Interactions
7:30 PM-10:00 PM, Wednesday, August 20, 2008 Pennsylvania Convention Center -- Hall C, Poster

Division of Physical Chemistry

The 236th ACS National Meeting, Philadelphia, PA, August 17-21, 2008