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Grid warehousing of molecular dynamics protein unfolding data

Stahl, F. ORCID:, Berrar, D., Silva, C., Rodrigues, R., Brito, R.M.M. and Dubitzky, W. (2005) Grid warehousing of molecular dynamics protein unfolding data. In: Proceedings of CCGrid2005, the IEEE 2005 International Symposium on Cluster Computing and the Grid. IEEE, pp. 496-503. ISBN 0780390741

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To link to this item DOI: 10.1109/CCGRID.2005.1558594


With the increasing awareness of protein folding disorders, the explosion of genomic information, and the need for efficient ways to predict protein structure, protein folding and unfolding has become a central issue in molecular sciences research. Molecular dynamics computer simulations are increasingly employed to understand the folding and unfolding of proteins. Running protein unfolding simulations is computationally expensive and finding ways to enhance performance is a grid issue on its own. However, more and more groups run such simulations and generate a myriad of data, which raises new challenges in managing and analyzing these data. Because the vast range of proteins researchers want to study and simulate, the computational effort needed to generate data, the large data volumes involved, and the different types of analyses scientists need to perform, it is desirable to provide a public repository allowing researchers to pool and share protein unfolding data. This paper describes efforts to provide a grid-enabled data warehouse for protein unfolding data. We outline the challenge and present first results in the design and implementation of the data warehouse.

Item Type:Book or Report Section
Divisions:Science > School of Mathematical, Physical and Computational Sciences > Department of Computer Science
ID Code:30147

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