WeNMR - Structural biology in the cloud - 10 years of experience of using EGI services

Structural biology deals with the characterization of the structural (atomic coordinates) and dynamic (fluctuation of atomic coordinates over time) properties of biological macromolecules and adducts thereof. Gaining insight into 3D structures of biomolecules is highly relevant with numerous applications in health and food sciences, with as current example unraveling the structural details of Sars-Cov2 in the COVID-19 pandemic.

Since 2010, the WeNMR project has implemented numerous web-based services to facilitate the use of advanced computational tools by researchers in the field, using the grid computational infrastructure provided by EGI. These services have been further developed in subsequent initiatives under the H2020 EGI-ENGAGE West-Life project and the BioExcel Center of Excellence for Biomolecular Computational Research. The WeNMR services are currently operating under the European Open Science Cloud with the H2020 EOSC-Hub project, with the HADDOCK portal sending >10 millions jobs and using ~2700 CPU years  per year. In this talk, Alexandre will summarize 10 years of successful use of e-infrastructure solutions to serve a large worldwide community of users (>16’000 to date), providing them with user-friendly, web-based solutions that allow to run complex workflows in structural biology. I will illustrate this with details of the HADDOCK service and how we could increase our capacity to serve COVID-related projects.