A Molecular Dynamics Study of the Interface between a Membrane and Water

Abstract

Abstract The interface between a membrane, modelled by an ensemble of COO − functional groups with rotational and translational degrees of freedom, and liquid water, represented by the TIP4P model, is studied by molecular dynamics (MD) computer simulations. The structure of the bare membrane and of the membrane in the presence of water are studied by means of pair correlation functions. The influence of the membrane on the structure of the water is similarly discussed in terms of density profiles and distribution functions. Three ordered layers of water are found above the membrane, followed by a transition region to the bulk structure. Finally, the single molecule dynamics is examined. The translational self‐diffusion of the water is lowered by one order of magnitude in the vicinity of the membrane and remains anisotropic even above the layered water.