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WeNMR Activities in the EOSC-Hub: Empowering Structural Biology Research

Explore how WeNMR provides user-friendly access to major structural biology software through web portals powered by EGI Federation, offering platforms like DISVIS, HADDOCK, POWERFIT, and more. Accessible worldwide with over 12,000 users from 96 countries. Documentation and support available on http://www.wenmr.eu

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WeNMR Activities in the EOSC-Hub: Empowering Structural Biology Research

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  1. Alexandre Bonvin, Mikael Trellet (UU) Marco Verlato, Paolo Andreetto, Sergio Traldi (INFN) Andrea Giachetti (CIRMMP) ANTONIO ROSATO (CIRMMP) rosato@cerm.unifi.it WeNMR activities in the EOSC-Hub

  2. What WeNMR is about • The WeNMRservices provide 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 DataCloudproject. • The WeNMR platforms are freely available online

  3. Services in detail https://marketplace.eosc-hub.eu/46-wenmr-suite-for-structural-biology • The WeNMRservices encompass seven individual platforms in production: • DISVIS to visualise and quantify the accessible interaction space in macromolecular complexes • POWERFIT for rigid body fitting of atomic structures into cryo-EM density maps • HADDOCK to model complexes of proteins and other biomolecules • AMBER web portal for Nuclear Magnetic Resonance (NMR) structures • CS-ROSETTA to model the 3D structure of proteins • FANTEN for aligning nucleic acid and protein domains against NMR data • SPOTON to identify and classify interfacial residues as Hot-Spots (HS) in protein-protein complexes

  4. Use of Resources • Virtual Access mechanism: • Integrated with EGI CheckIn • Operational since January 1st, 2018 (building up upon previous VRE project) • # new users 2273 • # runs submitted 36170 • # HTC jobs 5M • # HS06 CPU hours 15.7M • >180 citations of portal-related papers • Worldwide community (>12000 users from 96 countries)

  5. Service access From a 2018 Nature Comm. article of one user Doi: 10.1038/s41467-018-04431-1 INDIGO AAI The INSTRUCT AAI is available via the West-Life VRE for Structural Biology INSTRUCT AAI End users access the services via user-friendly web portals, submitting their data and downloading results

  6. Documentation Documentation, tutorials, support mechanisms can be found on: http://www.wenmr.eu

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