Understanding biocompatibility through Molecular Dynamics simulations

Working with David Cheung, this project tried to simulate a group of molecules that can form micelles, bilayers or monolayers. They are also resistant to the action of proteins so objects encapsulated within would last longer than object not coated.

We found that we were able to observe single molecules dsplaying normal amphiphilic behaviour: curling to reduce contact between hydrophobic regions and water. Groups of up to 8 molecules we also simulated and formed aggregates, with hydrophobic tails orientated away from water and hydrophilic heads pointing out into it. These results will lead to further study of how the molecules may be useful as drug carriers or surface coats for implanted objects.

I've included the poster and presentation made to show these results at the MOAC annual conference for those that are interested.