Journal
ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY
Volume 74, Issue -, Pages 143-151Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2059798317014565
Keywords
crystallographic computing; distributed computing; data and project management; web services; computational cloud
Funding
- West-Life - European Commission [H2020-EINFRA-2015-1-675858]
- BBSRC UK Grant [BB/L007037/1]
- Biotechnology and Biological Sciences Research Council [BB/L007037/1] Funding Source: researchfish
- BBSRC [BB/L007037/1] Funding Source: UKRI
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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.
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