论文标题
冷冻 - 罗比 - 一个模块化库,用于加速冷冻EM对齐
Cryo-RALib -- a modular library for accelerating alignment in cryo-EM
论文作者
论文摘要
得益于自动冷冻EM和GPU加速处理,单粒子冷冻EM已成为一种快速的结构确定方法,允许捕获溶液中分子的动态结构的捕获,这已通过确定COVID-19的峰值蛋白在1月2020年爆发后的三月份确定了这一快速的provection。这就解释了为什么基于多参考比对(MRA)的2D分类方法不像基于贝叶斯的方法那样受欢迎,尽管前者在低信噪比下具有区分结构变化具有优势。这也许是因为MRA是一个耗时的过程,并且缺乏用于MRA的模块化GPU加速库。在这里,我们介绍了一个名为Cryo-Arib的库,该库扩大了GPU ISAC使用的CUDA库的功能。它包含用于加速基于MRA的分类算法的GPU加速MRA常规。此外,我们将Cryo-EM图像分析与Python数据科学堆栈联系起来,以使用户更容易执行数据分析和可视化。台湾计算云(TWCC)容器上的基准测试表明,我们的实现可以通过一个数量级加速计算。该库可从https://github.com/phonchi/cryo-ralib获得。
Thanks to automated cryo-EM and GPU-accelerated processing, single-particle cryo-EM has become a rapid structure determination method that permits capture of dynamical structures of molecules in solution, which has been recently demonstrated by the determination of COVID-19 spike protein in March, shortly after its breakout in late January 2020. This rapidity is critical for vaccine development in response to emerging pandemic. This explains why a 2D classification approach based on multi-reference alignment (MRA) is not as popular as the Bayesian-based approach despite that the former has advantage in differentiating structural variations under low signal-to-noise ratio. This is perhaps because that MRA is a time-consuming process and a modular GPU-acceleration library for MRA is lacking. Here, we introduce a library called Cryo-RALib that expands the functionality of CUDA library used by GPU ISAC. It contains a GPU-accelerated MRA routine for accelerating MRA-based classification algorithms. In addition, we connect the cryo-EM image analysis with the python data science stack so as to make it easier for users to perform data analysis and visualization. Benchmarking on the TaiWan Computing Cloud (TWCC) container shows that our implementation can accelerate the computation by one order of magnitude. The library is available at https://github.com/phonchi/Cryo-RAlib.