Molecular dynamics simulation of hydrated phospholipid bilayers.
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.
Kothekar
V
V
Department of Biophysics, All India Institute of Medical Science, Ansari Nagar, New Delhi, India.
D003198:Computer Simulation; D004058:Diffusion; D008024:Ligands; D008051:Lipid Bilayers / Q000737:chemistry* / Q000378:metabolism; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D010743:Phospholipids / Q000737:chemistry* / Q000378:metabolism; D014867:Water
D008024:Ligands; D008051:Lipid Bilayers; D010743:Phospholipids; D014867:Water