Protein folding simulation on the large scale computer system

由于计算技术的进步，几年前还不现实的大规模计算在今天变得现实起来。在这项研究中，我们在大型计算机上进行了蛋白质折叠的模拟，并使用新开发的技术分析了模拟产生的大量数据。模拟了Trp-Cage和λ抑制器的折叠，开发了多弹道对准、偏序弹道对准、行程轮廓。

Because of the progress of computational technology, a large scale calculation that would be unrealistic a couple of years ago, becomes realistic nowadays. In this study, we conducted protein folding simulations on the large scale computers, and analyzed large amount of data produced by the simulations, using newly developed techniques. We simulated folding of Trp-Cage and λrepressor, and developed the multiple trajectory alignment, the partial order trajectory alignment, the itinerary profile.