Speakers
Description
Keywords
Life sciences, NMR, biomolecules, 3D structure, workflows, web portals, structural biology.
URL for further information
http://www.enmr.eu
http://haddock.chem.uu.nl/enmr
http://gridice-enmr.cerm.unifi.it/site/site.php
Conclusions and Future Work
The new e-NMR e-Infrastructure provides access to computational tools for the NMR structural biology community. The grid is operational (>250 CPUs and 3 TB of disk storage). In the future, it will be integrated into EGI. Applications and web portals are already available. Streamlined protocols and efficient workflows are being developed that will enable the life-science community to test and run in parallel a variety of software tools to go efficiently from data to structures of biomolecules.
Detailed analysis
Within the e-NMR project, a new NMR e-Infrastructure has been successfully deployed at the various partner sites (see GridIce link). This e-Infrastructure is based on the GRID infrastructure and is fully compatible with the EGEE middleware, which will allow future integration. A number of applications have already successfully been ported. A major goal is to develop a user-friendly platform implementing workflows integrating and streamlining computational approaches in structural biology. Transparency and easy access are key points since the biological community is used to free and easily accessible services and databases. The users will interact mainly with web portals, while grid-specific commands will be kept hidden. The interaction with the GRID will be handled by web servers making use of e-Token GRID robot certificates. The e-NMR portal already offers a number of web servers allowing users to run computationally intensive computations.
Justification for delivering demo and technical requirements (ONLY for demonstrations)
As new e-Infrastructure is particularly important for us to be able to demonstrate the tools we have been developing, with special emphasis on the end user. Since we will be using a web-based platform, the only requirement for the demo is a fast network access.
Impact
The e-NMR project addresses the fragmentation of computational methods in bio-NMR research, which prevents full interoperability among different laboratories and detailed comparison of results, thereby limiting the scientific impact of European bio-NMR research. The project provides new opportunities by enabling a more thorough analysis of experimental data. This will result in a higher reliability and visibility of the results (in terms of biological implications). The whole process will become more straightforward and rapid thanks to the availability of the GRID-enabled e-NMR platform with optimized protocols. New users from neighbouring disciplines, who have up to now been discouraged from getting involved in bio-NMR because of the difficulties of the current computational protocols for data analysis, will be attracted to the field. Another important outcome of the project will be the increased awareness and usage of GRID computing in the European Life sciences community.
