In order to enable the life science community to make full use of the EGEE computing resources we have developed e-infrastructure named eNMR (EU 7th FP). It deploys and integrates biomolecular NMR applications into a platform, so that EU scientists could easily access it via a standard browser interface and to use it on every step of their research process. The sequence of available web-portals covers all aspects of bio-NMR: data acquisition, processing, analysis, protein/DNA/RNA structure calculation, molecular docking, validation, deposition etc.
Life-science researchers require the full range of advanced computational techniques in order to analyze complex biological data acquired experimentally at the EU NMR facilities. It becomes increasingly impossible to fulfill all of their requirements using the local computing resources. eNMR is part of EGEE where were developed solutions for performance computing, data access, authentication, security, accounting and usage statistics. Thus e-NMR platform has all the strength of Grids, however, its focus is science-driven. For example, in addition to already available applications, new ones are being identified and ported continuously, aiming to cover all aspects of bio-NMR; the enhancements to the grid middleware (gLite) are carried out to match the requirements of the applications. Since the e-NMR portals have the similar look and feel as bioinformatics web-gateways that have been available to the Life Science community for years, biologists can easily use the portals to execute their data analysis and structure calculation tasks without extensive knowledge of Grid technologies. The portals include documentation, tutorials and sets of use-cases from the worldwide labs.
Biomolecular NMR is truly a multi-disciplinary science comprised of all bio -- physics/chemistry/informatics/tech/nano/omics etc. This has resulted in fragmentation of research methods, preventing full interoperability among different labs, thereby limiting the scientific impact of European bio-NMR research. The eNMR by integrating applications enables scientists to address complex inter-disciplinary problems. Comparing efficiency of different methods (CASD) leads to a more thorough and consistent analysis of experimental data, and thus higher reliability of structural information. The eNMR is including both established and emerging applications, so that scientists can depend more on it to achieve their research and education goals and eventually will conduct potentially all of their computational work using it. To use eNMR e-infrastructure capabilities via a user-friendly web-browser interface does not require extensive knowledge of Grid and IT technologies, thus increasing the potential user base from just bioinformatics to across life sciences. The number of users is growing and currently eNMR is the second largest VO in EU life sciences by volume of computation.
An NMR e-Infrastructure has been successfully deployed at the various EU partner sites: the Universities of Utrecht, Frankfurt, Padova, Florence, and EBI-EMBL. The e-Infrastructure tests, compares, integrates and provides access to the computational tools for NMR structural biology community. Streamlined protocols and efficient workflows are being developed that enabling the researcher to run in parallel their calculations and to perform all steps from data to structures of biomolecules and to better understanding of biological systems and living organisms.
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Running an NMR spectrumby UniSotonChem1,013 views
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