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2. Coarse-grained Models

This project involves using coarse-grained molecular dynamics to investigate how lipids interact with model diamond surfaces of different crystal orientation i.e. (100), (111) or (110) and surface termination i.e. hydrogen or oxygen termination (Fig. 1). The structure, orientation and dynamics of the lipids will help to advise on the ideal surface for lipid functionalised diamond devices, such as biological pore technologies. In addition, coarse-grained models of polystyrene nanoparticles have been built that can be utilised in a wide range of studies such as investigating pore-particle interactions. This model has been applied to investigate polystyrene nanoparticle-lipid bilayer interactions for drug delivery applications, as outlined in the publication below.

Publication: Thake, T. H. F., Webb, J. R., Nash, A., Rappoport, J. Z. and Notman, R. (2013) "Permeation of Polystyrene Nanoparticles across Model Lipid Bilayer Membranes". Soft Matter. 2013. 9(43). 10265-10274.


Fig. 1: (a) Coarse-grained molecular dynamics simulation of DPPC lipids interacting with
(100) H-terminated single crystal diamond-like surface. (b) Coarse-grained model of a polystyrene nanoparticle as detailed here.