Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem

Frontiers in Molecular Biosciences

Andrei Tsaregorodtsev¹  Panagiotis I. Koukos²  Alexandre M. J. J. Bonvin²  Rodrigo V. Honorato²  Brian Jiménez-García²  Antonio Rosato³  Andrea Giachetti³  Marco Verlato⁴ 

[1] Aix Marseille University, CNRS/IN2P3, CPPM, Marseille, France;Bijvoet Centre for Biomolecular Research, Faculty of Science, Department of Chemistry, Utrecht University, Utrecht, Netherlands;Department of Chemistry and Magnetic Resonance Center, University of Florence, and C.I.R.M.M.P, Fiorentino, Italy;INFN, Sezione di Padova, Padova, Italy;

关键词: structural biology;    distributed computing;    web portal;    e-infrastructure;    web services;   

DOI  :  10.3389/fmolb.2021.729513

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown