AMMCS-2013 Semi-Plenary Talk

Martini coarse-grained and atomistic simulations of lipids

Peter Tieleman (University of Calgary)

Abstract: Computer simulations have been widely used to study properties of lipid aggregates. Over the past twenty years simulations have progressed from small models of lipid bilayers composed of one type of lipid at length scales of 5-8 nanometer and time scales of nanoseconds to very complex models at length scales of tens of nanometers and time scales of microseconds. The development of realistic coarse-grained models such as the MARTINI model has brought simulations of lipids to mesoscope scales where particle-based simulation and continuum models overlap and simulations can be compared to measurable mechanical parameters of lipid aggregates. MARTINI is parameterized primarily based on experimental data, but for many systems of biological importance there is limited experimental data that can be used in parameterization and validation. I will discuss recent progress in linking atomistic simulations, experimental results, and parameters from continuum models to MARTINI simulations, illustrated with examples on lipid mixtures, membrane tethers, and lipid-protein systems.

Peter Tieleman studied physical chemistry at the University of Groningen in the Netherlands, where he obtained his PhD under the supervision of Herman Berendsen, one of the pioneers of biomolecular simulation. After a year as a European Molecular Biology Organization fellow at the University of Oxford in Mark Sansom's research group, Tieleman joined the University of Calgary. Since 2005, he has been a Professor in the Department of Biological Sciences. His research interests are in biomolecular simulation and computational biology, with an emphasis on biochemical and biophysical problems involving cell membranes. Among his distinctions are an Alfred P. Sloan Foundation Fellowship, the Royal Society of Canada's Rutherford Memorial Medal in Chemistry, and a Natural Sciences and Engineering Research Council of Canada (NSERC) Steacie Memorial Fellowship.