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

Rodrigo V Honorato1, Panagiotis I Koukos1, Brian Jiménez-García1

  • 1Bijvoet Centre for Biomolecular Research, Faculty of Science, Department of Chemistry, Utrecht University, Utrecht, Netherlands.

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Summary

The WeNMR project provides web-based computational tools for structural biology, enabling researchers worldwide to analyze biomolecular structures and interactions. This decade-long initiative leverages high-throughput computing for over 23,000 users.

Keywords:
distributed computinge-infrastructurestructural biologyweb portalweb services

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Area of Science:

  • Structural biology and computational biophysics.

Background:

  • Structural biology is crucial for understanding cellular processes, with applications in health and food sciences.
  • Advanced computational tools are essential for detailed analysis of biomolecular structures and interactions.

Purpose of the Study:

  • To review 10 years of e-infrastructure solutions provided by the WeNMR project.
  • To describe the web-based services and backend machinery supporting structural biology research.

Main Methods:

  • Development and implementation of web-based services for computational structural biology.
  • Utilization of high-throughput computing infrastructure (EGI) and European Open Science Cloud (EOSC).

Main Results:

  • The WeNMR project has served over 23,000 users globally.
  • Processed >12 million jobs, utilizing approximately 4,000 CPU-years annually.
  • Established user-friendly, web-based solutions for complex structural biology workflows.

Conclusions:

  • WeNMR has successfully provided sustainable e-infrastructure for structural biology research for a decade.
  • The project's services are integrated into the European Open Science Cloud, offering efficient distributed computing solutions.