Simulation of Membrane Fission using Coarse Grained Molecular and Brownian Dynamics Approaches

膜的出芽和分裂是产生蛋白质的细胞内载体的基本过程。高尔基体小管膜分裂的机制正在紧张的实验研究中。作为实验技术的补充，理论方法的数量相当少。除了现有的分析计算之外，还需要一种数值方法来理解脂质和蛋白质的确切作用。在这种情况下，使用粗粒脂质模型的分子动力学模拟将提供合适的方法来理解在分子水平上的萌芽和裂变过程。平行于这种方法，一个新的，简单的布朗动力学模拟模型的发展将允许远远超出的尺寸，粗粒度的方法访问的过程的分析。随着相关蛋白质的粗粒度模型的发展，脂质的作用可以与特定蛋白质的作用精确区分开来。与东道研究所的实验系统之间可能存在的强有力的相互作用对该项目至关重要，这将有助于对模拟进行核实或纠正，并提出实验建议，以证明模拟情景的成功。

The budding and fission of membranes is a fundamental process in the creation of intracellular carriers for proteins. The mechanisms of membrane fission in Golgi tubules are under intense experimental research. Complementary to the experimental techniques, the number of theoretical approaches is rather small. In addition to existing analytical calculations, a numerical approach is needed to provide an understanding of the exact roles of the lipids and proteins. In this context, molecular dynamics simulations using the coarsegrained lipid model will provide suitable methods for understanding the budding and fission processes at the molecular level. Parallel to this approach, the development of a novel, simplistic Brownian dynamics simulation model will allow the analysis of the process well beyond the dimensions that are accessible by the coarse-grained approach. With the development of coarse-grained models of the proteins involved, the role of the lipids can be precisely distinguished from that of the specific proteins. The strong interactions possible with the experimental systems of the Host Institute will be essential to the project, and they will allow both the verification or correction of the simulations, and the suggestion of experiments to testify to the success of simulated scenarios.