Structural biology research demands high performance computing facilities for the analysis of spectra and especially for the molecular modelling of protein structures. The main project involves the development of an e-infrastructure for the NMR and SAXS spectroscopy community in collaboration with the e-NMR community. Access to the infrastructure is provided through a portal integrating commonly used software and GRID technology.
e-BioGrid program is open for dedicated NMR, SAXS and modeling projects. Contact us
if you are involved in Structural Biology research and you
have a need for support in software of hardware infrastructure.
The objective of WeNMR, a EU funded project, is to optimize and extend the use of the NMR and SAXS research infrastructures through the implementation of an e-infrastructure in order to provide the user community with a platform integrating and streamlining the computational approaches necessary for NMR and SAXS data analysis and structural modelling. Access to the e-NMR infrastructure is provided through a portal integrating commonly used software and GRID technology.
applicant:
Alexander Bonvin, Bijvoet Centre for Biomolecular Research
results:
A portal with NMR and SAXS data analysis and modelling tools is available on the we-NMR website. The project team is currently working with the US OSG to enable support for our enmr.eu VO. We have already successfully deployed software and run test jobs on OSG sites, demonstrating interoperability of EU and US grids.
This is an educational project aiming at introducing CLOUD computing into the chemistry teaching at the bachelor level within the chemistry curriculum of Utrecht University. In the second year of the chemistry curriculum students can choose for a 'molecular modelling and mathematics' course in which the principles of molecular simulation techniques and force fields are introduced in parallel with all the necessary mathematical background. The course contains a practical part in which students learn the basics of molecular dynamics simulations by performing simulations of a protein using Gromacs and studying the effect of mutations on structure and dynamics. In this project CLOUD computers are used for students to perform the entire work (setup, production, analysis), on a single and dedicated system. In that way we introduce e-Science into teaching so that students can get acquainted with CLOUD computing. 'Education in the clouds' should be a novel and attractive concept for students.
applicant:
Alexandre Bonvin, Utrecht University
results:
aanvraag niet beschikbaar
status:
ongoing
team:
Alexandre Bonvin, Adrien Melquiond, Alain van Hoof
