Grid computing solutions for distributed repositories of protein folding and unfolding simulations

Swain, M., Ostropytskyy, V., Silva, C. G., Stahl, F. ORCID: https://orcid.org/0000-0002-4860-0203, Riche, O., Brito, R. M. M. and Dubitzky, W. (2008) Grid computing solutions for distributed repositories of protein folding and unfolding simulations. In: Computational Science – ICCS 2008. Lecture Notes in Computer Science (5103). Springer, Berlin, pp. 70-79. ISBN 9783540693888 doi: 10.1007/978-3-540-69389-5_10

Abstract/Summary

The P-found protein folding and unfolding simulation repository is designed to allow scientists to perform analyses across large, distributed simulation data sets. There are two storage components in P-found: a primary repository of simulation data and a data warehouse. Here we demonstrate how grid technologies can support multiple, distributed P-found installations. In particular we look at two aspects, first how grid data management technologies can be used to access the distributed data warehouses; and secondly, how the grid can be used to transfer analysis programs to the primary repositories --- this is an important and challenging aspect of P-found because the data volumes involved are too large to be centralised. The grid technologies we are developing with the P-found system will allow new large data sets of protein folding simulations to be accessed and analysed in novel ways, with significant potential for enabling new scientific discoveries.