The WeNMR suite provides access to major structural biology software through web portals powered by high-throughput computing capabilities. It includes tools like AMBER, CS-ROSETTA, DISVIS, and HADDOCK. The services are freely available online after registration and make use of the computing resources of EOSC-Hub and data management services like OneData. Documentation and tutorials can be found on http://www.wenmr.eu.

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
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
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
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
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
End users access the services via user-friendly web
portals, submitting their data and accessing result
pages.
11/27/2018
Service access

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
Documentation, tutorials, support mechanisms can be
found on: http://www.wenmr.eu
11/27/2018
Documentations

9. eosc-hub.eu @EOSC_eu