Title : All-atom molecular dynamics of a ternary mixud of phospholipids
Abstract:
Since the formalization of the lipid raft concept in 1997, there has been a lot of controversy about the existence of this elusive raft. This is because seeing is believing and we can not elucidate it for direct methods due to its spatial and time scale. However, some indirect methods for the detection of this peculiar packaging, have shown that this process indeed exists. Also, the physicochemical properties responsible for the lateral compartmentalization and the molecular mechanisms involved in this process remain unclear until today. One advantage that could be of great help is the superior calculus capacity of a computer with which you could model a complex system. With this in mind we try to understand the physical inside of this phenomenon, helped with molecular dynamics simulation. In our analysis we want to make as many inferences as we can with the data available from the simulation. In this work we presente results of simulation of 400 moleculars palmitoyloleoylphosphatidylcholine (POPC), 342 of palmitoylsphingomyelin (PSM) and 400 of cholesterol, obtaned with GROMACS. To trying to understand their molecular structure we calculated the radial distribution function, the density profile and the order parameters. We also analyze the coefficient of diffusion and the change in time of the area per lipid.
