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Rodrigo V. Honorato, Panagiotis I. Koukos, Brian Jiménez‐García, Andreï Tsaregorodtsev, M. Verlato, Andrea Giachetti, Antonio Rosato, Alexandre M. J. J. Bonvin
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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Honorato, R. V., Koukos, P. I., Jiménez‐García, B., Tsaregorodtsev, A., Verlato, M., Giachetti, A., Rosato, A., & Bonvin, A. M. J. J. (2021). Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem. Frontiers in Molecular Biosciences, 8, 729513. https://doi.org/10.3389/fmolb.2021.729513
Honorato, Rodrigo V., et al. "Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem." Frontiers in Molecular Biosciences, vol. 8, 2021, pp. 729513, https://doi.org/10.3389/fmolb.2021.729513.
Honorato, Rodrigo V., Panagiotis I. Koukos, Brian Jiménez‐García, Andreï Tsaregorodtsev, M. Verlato, Andrea Giachetti, Antonio Rosato, and Alexandre M. J. J. Bonvin. "Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem." Frontiers in Molecular Biosciences 8 (2021): 729513. https://doi.org/10.3389/fmolb.2021.729513.
Honorato R. V., Koukos P. I., Jiménez‐García B. [и др.] Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem // Frontiers in Molecular Biosciences. — 2021. — Vol. 8. — P. 729513. — URL: https://doi.org/10.3389/fmolb.2021.729513
@article{honorato2021structural,
title = {{Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem}},
author = {Rodrigo V. Honorato and Panagiotis I. Koukos and Brian Jiménez‐García and Andreï Tsaregorodtsev and M. Verlato and Andrea Giachetti and Antonio Rosato and Alexandre M. J. J. Bonvin},
journal = {Frontiers in Molecular Biosciences},
year = {2021},
volume = {8},
pages = {729513},
doi = {10.3389/fmolb.2021.729513},
url = {https://doi.org/10.3389/fmolb.2021.729513}
}TY - JOUR AU - Honorato, Rodrigo V. AU - Koukos, Panagiotis I. AU - Jiménez‐García, Brian AU - Tsaregorodtsev, Andreï AU - Verlato, M. AU - Giachetti, Andrea AU - Rosato, Antonio AU - Bonvin, Alexandre M. J. J. TI - Structural Biology in the Clouds: The WeNMR-EOSC Ecosystem JO - Frontiers in Molecular Biosciences VL - 8 SP - 729513 PY - 2021 DA - 2021/07/28 DO - 10.3389/fmolb.2021.729513 UR - https://doi.org/10.3389/fmolb.2021.729513 ER -
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