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

用计算机在单个分子水平上模拟生物过程现在已经很普遍了。然而，真实的细胞是非常复杂的，包括大量蛋白质、DNA分子、脂质和水的混合物。不幸的是，模拟大量的这些分子超出了当前计算资源的范围。如果要克服这个限制，我们必须找到更简单的方法来表示分子，这样我们就可以更长时间地模拟更多。在这项提案中，我们计划开发生物膜和蛋白质的简单模型。大量的蛋白质被埋在膜中，能够长时间模拟这些大型系统将允许研究细胞的重要方面。这些包括蛋白质如何在膜中折叠，以及蛋白质如何参与细胞膜的融合。

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.