Multiscale simulations of biological membranes

Prof Mark Sansom (University of Oxford)

Multiscale simulations of biological membranes

Abstract:
Biological membranes are composed of membrane proteins embedded in lipid bilayers. They play a key role in cell function, and are of central importance to biomedicine and bionanotechnology. Multiscale molecular dynamics (MD) simulations allow us to explore the dynamic structure of biomembranes (1) and to model their self-assembly from their components. In particular, coarse-grained MD simulations enable us to explore longer timescale self-assembly processes, yielding models which may be subsequently refined by atomistic MD. In this presentation, a number of recent examples of membrane simulations will be explored, including: transmembrane α-helices dimerization (2) in relation to membrane protein structure and signalling; and interactions of carbon nanotubes with model biomembranes (3).

(1) Lindahl, E. & Sansom, M.S.P. (2008) Curr. Opin. Struct. Biol. 18, 425-431.
(2) Psachoulia, E., Marshall, D., & Sansom, M.S.P. (2009) Molecular dynamics simulations of the dimerization of transmembrane α-helices. Acc. Chem. Res. (online; DOI: 10.1021/ar900211k)
(3) Wallace, E.J. & Sansom, M.S.P. (2008) Nano Lett. 8, 2751-2756.