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We propose a very simple but realistic enough model which allows to include alarge number of molecules in molecular dynamics MD simulations of thesebilayers, but nevertheless taking into account molecular charge distributions,flexible amphiphilic molecules and a reliable model of water. All theseparameters are essential in a nanoscopic scale study of intermolecular and longrange electrostatic interactions. This model was previously used by us tosimulate a Newton black film and in this paper we extend our investigation tobilayers of the biological membrane type. The electrostatic interactions arecalculated using Ewald sums and, for the macroscopic long range electrostaticinteractions, we use our previously proposed coarsed fit of the (perpendicularto the bilayer plane) molecular charge distributions with gaussiandistributions. To study an unique biological membrane (not an stack ofbilayers), we propose a simple effective external potential that takes intoaccount the microscopic pair distribution functions of water and is used tosimulate the interaction with the surrounding water. The method of effectivemacroscopic and external potentials is extremely simple to implement innumerical simulations, and the spatial and temporal charge inhomogeneities arethen roughly taken into account. Molecular dynamics simulations of severalmodels of a single biological membrane, of neutral or charged polaramphiphilics, with or without water (using the TIP5P intermolecular potentialfor water) are included.

Effective potentials and electrostatic interactions in self-assembled molecular bilayers II: the case of biological membranes