TCBG Seminar
Anomalous Diffusion of Lipid Atoms and Molecules in Phospholipid Bilayers: a Combined Molecular Dynamics and Theoretical Study Tweet

Dr. Ioan Kosztin
Department of Physics and Astronomy
University of Missouri
Columbia, MO
Monday, March 30, 2009
3:00 pm (CT)
3269 Beckman Institute
Abstract
Individual atoms and lipid molecules in biologically relevant phospholipid bilayers have an extremely rich dynamics that extend on a wide range of time and length scales. Computer modeling and simulations can be used effectively both to investigate the dynamics of such complex systems and to interpret the results of experiments (e.g., inelastic neutron scattering) employed to probe them. Here we present an all-atom molecular dynamics (MD) simulation, combined with theoretical modeling, to investigate the dynamics of lipid atoms and molecules in a hydrated diyristoyl-phosphatidylcholine (DMPC) lipid bilayer. From the analysis of a 0.1 microsecond MD trajectory we find that the time evolution of the mean square displacement (MSD) of lipid atoms and molecules exhibits three well separated dynamical regions: (1) for short times (t < 10 fs) the motion is ballistic with a quadratic in time MSD; (2) for intermediate times (10 ps