Professor Peter Tieleman
Biocomputing
University of Calgary
Calgary, Alberta, Canada

Monday, April 20, 2015
3:00 pm (CT)
3269 Beckman Institute

Abstract

Atomistic simulations of bilayers currently routinely give detailed insight in phenomena on a length scale of ~10 nm. Because lipids diffuse on a time scale of 10s-100s of nanoseconds (more in more ordered phases), sampling the properties of lipid mixtures at atomistic detail has only recently become feasible, but achievable time and length scales are still limiting. With coarse-grained simulations complex mixtures can be simulated at much larger scales for a given computational cost. We have used MARTINI simulations to study domain formation and dynamics on a time scale approaching 100 microseconds and a length scale of up to ~100 nm. I will present recent results on simulations of lipid mixtures at both atomistic and MARTINI levels as well as new protocols for automating complex membrane simulations.