Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem

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...

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Vydané v:Frontiers in molecular biosciences Ročník 8; s. 729513
Hlavní autori: Honorato, Rodrigo V., Koukos, Panagiotis I., Jiménez-García, Brian, Tsaregorodtsev, Andrei, Verlato, Marco, Giachetti, Andrea, Rosato, Antonio, Bonvin, Alexandre M. J. J.
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Frontiers Media S.A 28.07.2021
Predmet:
distributed computing
e-infrastructure
Molecular Biosciences
structural biology
web portal
web services
ISSN:2296-889X, 2296-889X
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Shrnutí: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.
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Edited by:Massimiliano Bonomi, Institut Pasteur, France
Reviewed by:Carlo Camilloni, University of Milan, Italy
Shruthi Viswanath, National Centre for Biological Sciences, India
This article was submitted to Biological Modeling and Simulation, a section of the journal Frontiers in Molecular Biosciences
ISSN:2296-889X
2296-889X
DOI:10.3389/fmolb.2021.729513