Cluster Computing and the Grid, IEEE International Symposium on (2005)
Cardiff, Wales, UK
May 9, 2005 to May 12, 2005
F. Stahl , Sch. of Biomed. Sci., Ulster Univ., Coleraine, Ireland
D. Berrar , Sch. of Biomed. Sci., Ulster Univ., Coleraine, Ireland
C. Silva , Cybermedia Center, Osaka Univ., Japan
R.J. Rodrigues , Math. & Comput. Sci. Div., Argonne Nat. Lab., IL, USA
R.M.M. Brito , Math. & Comput. Sci. Div., Argonne Nat. Lab., IL, USA
W. Dubitzky , Math. & Comput. Sci. Div., Argonne Nat. Lab., IL, USA
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.
R. Brito, W. Dubitzky, D. Berrar, C. Silva, R. Rodrigues and F. Stahl, "Grid warehousing of molecular dynamics protein unfolding data," 2005 IEEE International Symposium on Cluster Computing and the Grid(CCGRID), Cardiff, Wales, UK, 2005, pp. 496-503.