eScience for molecular-scale simulations and the e Minerals project

• Published in: Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences Vol. 367; no. 1890; pp. 967 - 985
• Main Authors: Salje, E.K.H, Artacho, E, Austen, K.F, Bruin, R.P, Calleja, M, Chappell, H.F, Chiang, G.-T, Dove, M.T, Frame, I, Goodwin, A.L, Kleese van Dam, K, Marmier, A, Parker, S.C, Pruneda, J.M, Todorov, I.T, Trachenko, K, Tyer, R.P, Walker, A.M, White, T.O.H
• Format: Journal Article
• Language: English
• Published: 13-03-2009
• ISSN: 1364-503X; 1471-2962
• DOI: 10.1098/rsta.2008.0195

We review the work carried out within the
e
Minerals project to develop eScience solutions that facilitate a new generation of molecular-scale simulation work. Technological developments include integration of compute and data systems, developing of collaborative frameworks and new researcher-friendly tools for grid job submission, XML data representation, information delivery, metadata harvesting and metadata management. A number of diverse science applications will illustrate how these tools are being used for large parameter-sweep studies, an emerging type of study for which the integration of computing, data and collaboration is essential.