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WeNMR Suite for Structural Biology

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WeNMR Suite for Structural Biology

  1. 1. eosc-hub.eu @EOSC_eu EOSC-hub receives funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 777536. WeNMR Suite for Structural Biology
  2. 2. 2 The WeNMR suite provides user-friendly access to major structural biology software through web portals powered by High-Throughput Compute capabilities provided by the EGI Federation and enhanced with software components developed by the INDIGO DataCloud project. Service architecture and interfaces: - The WeNMR platforms are freely available online - Some portals provide different level of access 11/27/2018 Content
  3. 3. 3 Acceptable Usage Policy (AUP): - https://wenmr.science.uu.nl/conditions - https://documents.egi.eu/public/ShowDocument?docid=2623 Access policy: Free access (some portal are however limited to non-profit users) upon registration Use cases: - https://www.egi.eu/use-cases/scientific-applications-tools/ Documentation/tutorial/information: - http://www.wenmr.eu 11/27/2018 Content
  4. 4. 4 The WeNMR suite of computational tools is currently composed of six individual platforms in production: - AMBER web portal for Nuclear Magnetic Resonance (NMR) structures - CS-ROSETTA to model the 3D structure of proteins - DISVIS to visualise and quantify the accessible interaction space in macromolecular complexes - FANTEN for the analysis of magnetic anisotropy-induced NMR data - HADDOCK to model complexes of proteins and other biomolecules - POWERFIT for rigid body fitting of atomic structures into cryo-EM density maps - SPOTON for the determination of Hot-Spots at protein-protein interfaces 11/27/2018 Motivation
  5. 5. 5 The WeNMR services are based on: - A web page front end to the service exposed to the user - Back end consisting of a variety of software and scripts - They make use of the DIRAC4EGI service for distributing compute jobs and of some gLite components in some cases - They make use of the HTC resources of EOSC-Hub to distribute the computations (hidden from the end user) - The user registration and authentication mechanisms are connected to the EGI CheckIn - Some portals make use of OneData for data management 11/27/2018 Service architecture and interfaces
  6. 6. 6 End users access the services via user-friendly web portals, submitting their data and accessing result pages. 11/27/2018 Service access
  7. 7. 7 Use Case: Modelling bacterial iron piracy from plant proteins https://www.egi.eu/use-cases/research-stories/iron-piracy/ The HADDOCK portal helps to show that bacteria have a special drawbridge to steal iron from plant proteins. “HADDOCK consistently ranks at the top of protein prediction experiments and is one of the best programs available for molecular docking.” Rhys Grinter 11/27/2018 Featured use case
  8. 8. 8 Documentation, tutorials, support mechanisms can be found on: http://www.wenmr.eu 11/27/2018 Documentations
  9. 9. eosc-hub.eu @EOSC_eu

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