Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem.
Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem.
复制标题
DOI：
10.3389/fmolb.2021.729513
复制
发表时间：
2021
影响因子：
5
通讯作者：
Bonvin AMJJ
中科院分区：
文献类型：
--
作者：
Honorato RV;Koukos PI;Jiménez-García B;Tsaregorodtsev A;Verlato M;Giachetti A;Rosato A;Bonvin AMJJ
结构生物学旨在从原子细节上表征生物大分子的结构和动力学性质。深入了解生物分子的三维结构及其相互作用对于理解绝大多数细胞过程至关重要，并直接应用于健康和食品科学。自2010年以来，WeNMR项目（www.wenmr.eu）已经实施了许多基于网络的服务，以促进该领域的研究人员使用先进的计算工具，使用EGI提供的高吞吐量计算基础设施。这些服务在H2020项目下的后续举措中得到了进一步发展，目前正在欧洲开放科学云门户网站（www.eosc-portal.eu）中作为主题服务运行，每年发送超过1200万个工作岗位，使用约4,000个CPU年。在这里，我们回顾了10年来成功的电子基础设施解决方案，迄今为止为超过23，000名用户的大型全球社区提供服务，为他们提供用户友好的基于Web的解决方案，运行结构生物学中的复杂工作流程。描述了当前一组活跃的WeNMR门户，以及允许有效地收获分布式计算资源的复杂后端机制。
Structural biology aims at characterizing the structural and dynamic properties of biological macromolecules at atomic details. Gaining insight into three dimensional structures of biomolecules and their interactions is critical for understanding the vast majority of cellular processes, with direct applications in health and food sciences. Since 2010, the WeNMR project (www.wenmr.eu) has implemented numerous web-based services to facilitate the use of advanced computational tools by researchers in the field, using the high throughput computing infrastructure provided by EGI. These services have been further developed in subsequent initiatives under H2020 projects and are now operating as Thematic Services in the European Open Science Cloud portal (www.eosc-portal.eu), sending >12 millions of jobs and using around 4,000 CPU-years per year. Here we review 10 years of successful e-infrastructure solutions serving a large worldwide community of over 23,000 users to date, providing them with user-friendly, web-based solutions that run complex workflows in structural biology. The current set of active WeNMR portals are described, together with the complex backend machinery that allows distributed computing resources to be harvested efficiently.