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

Abstract

We propose a very simple but realistic enough model which allows to include a large number of molecules in molecular dynamics MD simulations of these bilayers, but nevertheless taking into account molecular charge distributions, flexible amphiphilic molecules and a reliable model of water. All these parameters are essential in a nanoscopic scale study of intermolecular and long range electrostatic interactions. This model was previously used by us to simulate a Newton black film and in this paper we extend our investigation to bilayers of the biological membrane type. The electrostatic interactions are calculated using Ewald sums and, for the macroscopic long range electrostatic interactions, we use our previously proposed coarsed fit of the (perpendicular to the bilayer plane) molecular charge distributions with gaussian distributions. To study an unique biological membrane (not an stack of bilayers), we propose a simple effective external potential that takes into account the microscopic pair distribution functions of water and is used to simulate the interaction with the surrounding water. The method of effective macroscopic and external potentials is extremely simple to implement in numerical simulations, and the spatial and temporal charge inhomogeneities are then roughly taken into account. Molecular dynamics simulations of several models of a single biological membrane, of neutral or charged polar amphiphilics, with or without water (using the TIP5P intermolecular potential for water) are included.