Coarse-grained simulations for membranes and membrane proteins: rafts folding and fusion

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Using computers to simulate biological processes at the level of individual molecules is now quite common. However real cells are very complicated, involving mixtures of very large numbers of proteins, DNA molecules, lipids, and water. Unfortunately, simulating very large numbers of these molecules is beyond the scope of current computational resources. If this limitation is to be overcome, we have to find simpler ways of representing the molecules, so that we can simulate more for longer. In this proposal, we are planning to develop simple models of biological membranes and proteins. A very large number of proteins are buried in membranes, and being able to simulate these large systems for long times will allow important aspects of the cell to be studied. These include how proteins fold in the membrane, and how proteins are involved in the fusion of cell membranes.