WeNMR suite for Structural Biology

EOSC-hub (European Open Science Cloud - hub) brings together multiple service providers to create the Hub: a single contact point for European researchers and innovators to discover, access, use and reuse a broad spectrum of resources for advanced data-driven research.

For researchers, this will mean a broader access to services supporting their scientific discovery and collaboration across disciplinary and geographical boundaries.

The project mobilises providers from the EGI Federation, EUDAT CDI, INDIGO-DataCloud and other major European research infrastructures to deliver a common catalogue of research data, services and software for research. 

EOSC-hub collaborates closely with GÉANT and the EOSCpilot and OpenAIRE-Advance projects to deliver a consistent service offer for research communities across Europe.

EOSC-hub is funded by the European Union’s Horizon 2020 research and innovation programme under grant agreement 777536. The generous EU funding received by the project is complemented with a contribution from the EGI Foundation and its participants, and in-kind contributions made available by service providers of the EGI Federation.

All the services are accessible @ https://www.eosc-hub.eu/catalogue

WeNMR is now part of the thematic services implemented in the EOSC-Hub project.

WeNMR suite for Structural Biology

A suite of computational tools for structural biology

The WeNMR suite of computational tools is composed of eight individual platforms:

• 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
• GROMACS, to simulate the Newtonian equations of motion for systems with hundreds to millions of particles
• AMPS-NMR, a web portal for Nuclear Magnetic Resonance (NMR) structures
• CS-ROSETTA, to model the 3D structure of proteins
• FANTEN, for multiple alignment of nucleic acid and protein sequences
• SPOTON, to identify and classify interfacial residues as Hot-Spots (HS) in protein-protein complexes

Other WeNMR and WeNMR-related services

• 3D-DART, a DNA structure modelling server
• ARIA, a web portal for automated NOE assignment and NMR structure calculations
• FANDAS, a tool to predict peaks for multidimensional NMR experiments on proteins
• MAXOCC, a method for making rigorous numerical assessments about the maximum percent of time that a conformer of a flexible macromolecule can exist and still be compatible with the experimental data
• MetalPDB, a database that collects and allows easy access to the knowledge on metal sites in biological macromolecules, starting from the structural information contained in the Protein Data Bank (PDB)
• SEDNMR, web tool for simple calculation of the relevant parameters for the success of the sedimentation NMR experiments, either in a rotor or with ultracentrifugal devices
• XPLOR-NIH, a generalized software for biomolecular structure determination from experimental NMR data combined with geometric data