在分子动力学模拟中，Fip35 WW 结构域以结构和机制的异质性折叠。
The Fip35 WW domain folds with structural and mechanistic heterogeneity in molecular dynamics simulations.
作者信息
Ensign Daniel L, Pande Vijay S
出版信息
Biophys J. 2009 Apr 22;96(8):L53-5. doi: 10.1016/j.bpj.2009.01.024.
Abstract
We describe molecular dynamics simulations resulting in the folding the Fip35 Hpin1 WW domain. The simulations were run on a distributed set of graphics processors, which are capable of providing up to two orders of magnitude faster computation than conventional processors. Using the Folding@home distributed computing system, we generated thousands of independent trajectories in an implicit solvent model, totaling over 2.73 ms of simulations. A small number of these trajectories folded; the folding proceeded along several distinct routes and the system folded into two distinct three-stranded beta-sheet conformations, showing that the folding mechanism of this system is distinctly heterogeneous.
摘要
我们描述了导致Fip35 Hpin1 WW结构域折叠的分子动力学模拟。这些模拟在一组分布式图形处理器上运行，其计算速度比传统处理器快两个数量级。利用“在家折叠”分布式计算系统，我们在隐式溶剂模型中生成了数千条独立轨迹，模拟总时长超过2.73毫秒。其中少数轨迹发生了折叠；折叠过程沿着几条不同的路径进行，系统折叠成两种不同的三链β折叠构象，表明该系统的折叠机制明显具有异质性。
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