Distributed computing for macromolecular crystallography.
Distributed computing for macromolecular crystallography.
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DOI：
10.1107/s2059798317014565
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发表时间：
2018-02-01
期刊：
影响因子：
--
通讯作者：
Ballard C
中科院分区：
文献类型：
--
作者：
Krissinel E;Uski V;Lebedev A;Winn M;Ballard C
该文件描述了CCP4最近的倡议和项目，旨在将利用分布式计算资源的软件和数据服务带给用户。现代结晶学计算的特点是自动化结构-溶液管道的作用越来越大，这代表了利用许多程序组件、决策者和数据库的复杂专家系统。它们还需要相当多的计算资源和定期的数据库维护，这在基于桌面的单个CCP4设置的层面上越来越难以提供。另一方面，外地处理的数据显著增加，这带来了集中设施保存收集的数据和结构--解决方案项目的问题。分布式计算和数据管理的模式为解决这些问题提供了一种方便的方法，近年来，由于平板电脑和超便携笔记本电脑等移动设备的普及，这些问题变得更具吸引力。本文概述了CCP4旨在将分布式结晶学计算带入更广泛的结晶学社区的进展。
The paper describes recent CCP4 initiatives and projects aimed at bringing software and data services which utilize distributed computational resources to users. Modern crystallographic computing is characterized by the growing role of automated structure-solution pipelines, which represent complex expert systems utilizing a number of program components, decision makers and databases. They also require considerable computational resources and regular database maintenance, which is increasingly more difficult to provide at the level of individual desktop-based CCP4 setups. On the other hand, there is a significant growth in data processed in the field, which brings up the issue of centralized facilities for keeping both the data collected and structure-solution projects. The paradigm of distributed computing and data management offers a convenient approach to tackling these problems, which has become more attractive in recent years owing to the popularity of mobile devices such as tablets and ultra-portable laptops. In this article, an overview is given of developments by CCP4 aimed at bringing distributed crystallographic computations to a wide crystallographic community.