Objectives of the webinar
Learn about EGI's High Throughput Compute (HTC) resources
Learn about the WeNMR project
Learn how the HADDOCK portal supports current COVID-19 research
Scientific communities, end users and service providers who are interested in discovering how we have been making efficient use of EGI High Throughput Compute (HTC) resources over more than 10 years to provide services to worldwide researchers in structural biology and life sciences.
Webinar programme (1h)
Introduction to the WeNMR project.
The WeNMR services suite in EGI.
The HADDOCK service to serve COVID-related projects.
Description about the presentation
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 my talk, I 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.
About the speaker
Alexandre Bonvin studied Chemistry at Lausanne University, Switzerland and obtained his PhD at Utrecht University in the Netherlands (1993). After two post-doc periods at Yale University (USA) and the ETHZ (CH) he joined Utrecht University in 1998 where he was appointed full professor of computational structural biology in 2009. He was director of chemical education from February 2009 until February 2012, vice head of the Chemistry Department from 2010 until April 2012 and since September 2019 Scientific Director of the Bijvoet Centre for Biomolecular Research. His group is developing and operating the integrative modelling platform HADDOCK and various other software. He is participating in several EU projects including the BioExcel Center of Excellence in Biomolecular Simulations and the European Open Science Cloud Hub project and is leading the WeNMR activities. His work has resulted in over 225 peer-reviewed publications.