Molecular dynamics simulation of hydrated phospholipid bilayers.

ABSTRACT

Understanding of microscopic behaviour of biological membrane is crucial for designing of molecules to control transport properties of the membranes. Phospholipid-water forms a good model system to study ligand induced structural and dynamical changes in membrane. The review has its main focus on molecular dynamics (MD) simulation of phospholipid bilayers. A brief summary of the current status of structure of phospholipid membranes based on different physico-chemical measurements is given. We discuss here mainly results of MD simulations in the recent years on hydrated phospholipid bilayers and their interaction with ligands. Simulation parameters as choice of initial system, force fields, protocols for simulation are compared. Main results on order parameter, head group and chain conformation, water penetration profile, chain tilts, pair-correlation function between atoms of lipid and water, diffusion of ions and ligands are discussed. The review gives application and limitation of MD method for studying lipid water system.