Atomic-scale molecular dynamics simulations of lipid membranes

Simulations can now faithfully reproduce many known aspects of the structures of gel and liquid crystal phase bilayers, and simulators have begun to include cholesterol and proteins in membrane simulations.

Abstract

In the past few years there have been dozens of reports of atomic-scale molecular dynamics simulations of lipid membranes. Regarding recent methodological developments, it is now generally accepted that there are advantages to doing membrane simulations at constant pressure, but there is also a debate on whether the external pressure should be isotropic or whether tension should be applied in the plane of the bilayer. Also, it has become clear that serious artifacts can be introduced into computer simulations if all electrostatic interactions are not taken into account. Simulations can now faithfully reproduce many known aspects of the structures of gel and liquid crystal phase bilayers, and simulators have begun to include cholesterol and proteins in membrane simulations. There is some disagreement between simulations on the details of the bilayer/water interface, and there has not been enough effort to analyze the dynamics afforded by simulations.