Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem.

Autor:	Honorato RV; Bijvoet Centre for Biomolecular Research, Faculty of Science, Department of Chemistry, Utrecht University, Utrecht, Netherlands., Koukos PI; Bijvoet Centre for Biomolecular Research, Faculty of Science, Department of Chemistry, Utrecht University, Utrecht, Netherlands., Jiménez-García B; Bijvoet Centre for Biomolecular Research, Faculty of Science, Department of Chemistry, Utrecht University, Utrecht, Netherlands., Tsaregorodtsev A; Aix Marseille University, CNRS/IN2P3, CPPM, Marseille, France., Verlato M; INFN, Sezione di Padova, Padova, Italy., Giachetti A; Department of Chemistry and Magnetic Resonance Center, University of Florence, and C.I.R.M.M.P, Fiorentino, Italy., Rosato A; Department of Chemistry and Magnetic Resonance Center, University of Florence, and C.I.R.M.M.P, Fiorentino, Italy., Bonvin AMJJ; Bijvoet Centre for Biomolecular Research, Faculty of Science, Department of Chemistry, Utrecht University, Utrecht, Netherlands.
Jazyk:	angličtina
Zdroj:	Frontiers in molecular biosciences [Front Mol Biosci] 2021 Jul 28; Vol. 8, pp. 729513. Date of Electronic Publication: 2021 Jul 28 (Print Publication: 2021).
DOI:	10.3389/fmolb.2021.729513
Abstrakt:	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. Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. BJ-G is the editor of the “Web Tools for Modeling and Analysis of Biomolecular Interactions” research topic. (Copyright © 2021 Honorato, Koukos, Jiménez-García, Tsaregorodtsev, Verlato, Giachetti, Rosato and Bonvin.)
Databáze:	MEDLINE
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