Grid warehousing of molecular dynamics protein unfolding data

Frederic Stahl, Daniel Berrar, Candida Silva, J. Rui Rodrigues, Rui M.M. Brito, Werner Dubitzky

Research output: Chapter in Book/Report/Conference proceedingConference contribution

7 Citations (Scopus)

Abstract

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.

Original languageEnglish
Title of host publication2005 IEEE International Symposium on Cluster Computing and the Grid, CCGrid 2005
Pages496-503
Number of pages8
DOIs
Publication statusPublished - 2005 Dec 1
Event2005 IEEE International Symposium on Cluster Computing and the Grid, CCGrid 2005 - Cardiff, Wales, United Kingdom
Duration: 2005 May 92005 May 12

Publication series

Name2005 IEEE International Symposium on Cluster Computing and the Grid, CCGrid 2005
Volume1

Other

Other2005 IEEE International Symposium on Cluster Computing and the Grid, CCGrid 2005
CountryUnited Kingdom
CityCardiff, Wales
Period05/5/905/5/12

ASJC Scopus subject areas

  • Engineering(all)

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