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Alexandre Bonvin , Mikael Trellet (UU)

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. What WeNMR is about.

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Alexandre Bonvin , Mikael Trellet (UU)

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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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