WeNMR: Structural Biology on the Grid
WeNMR: Structural Biology on the Grid
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DOI：
10.1007/s10723-012-9246-z
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发表时间：
2012-12-01
影响因子：
5.5
通讯作者：
Bonvin, Alexandre M. J. J.
中科院分区：
文献类型：
--
作者：
Wassenaar, Tsjerk A.;van Dijk, Marc;Bonvin, Alexandre M. J. J.
WeNMR（www.wenmr.eu）项目是欧盟资助的国际努力，旨在简化和自动分析原子和近原子分辨率分子结构的核磁共振（NMR）和小角X射线散射（SAXS）成像数据。传统的结构计算需要使用各种软件包，相当多的用户专业知识和充足的计算资源。为了促进NMR光谱学和SAXS在生命科学中的应用，WeNMR联盟通过易于使用的Web界面建立了标准的计算工作流程和服务，同时仍然保留了足够的灵活性来处理更具体的请求。到目前为止，结构生物学中经常使用的一些程序已经通过应用程序门户网站提供。这些服务的实现，特别是计算到网格计算基础设施的分布，涉及到一种新的机制，用于提交和处理作业，该作业独立于正在运行的作业类型。WeNMR拥有超过450名注册用户（2012年9月），是目前生命科学领域最大的虚拟组织（VO）。凭借其庞大的全球用户社区，WeNMR已成为欧洲网格基础设施（EGI）正式认可的第一个虚拟研究社区。
The WeNMR (http://www.wenmr.eu) project is a European Union funded international effort to streamline and automate analysis of Nuclear Magnetic Resonance (NMR) and Small Angle X-Ray scattering (SAXS) imaging data for atomic and near-atomic resolution molecular structures. Conventional calculation of structure requires the use of various software packages, considerable user expertise and ample computational resources. To facilitate the use of NMR spectroscopy and SAXS in life sciences the WeNMR consortium has established standard computational workflows and services through easy-to-use web interfaces, while still retaining sufficient flexibility to handle more specific requests. Thus far, a number of programs often used in structural biology have been made available through application portals. The implementation of these services, in particular the distribution of calculations to a Grid computing infrastructure, involves a novel mechanism for submission and handling of jobs that is independent of the type of job being run. With over 450 registered users (September 2012), WeNMR is currently the largest Virtual Organization (VO) in life sciences. With its large and worldwide user community, WeNMR has become the first Virtual Research Community officially recognized by the European Grid Infrastructure (EGI).