eScience for molecular-scale simulations and the eMinerals project

EKH Salje, E Artacho, KF Austen, RP Bruin, M Calleja, HF Chappell, G-T Chiang, MT Dove, I Frame, AL Goodwin, K Kleese van Dam, A Marmier, SC Parker, JM Pruneda, IL Todorov, K Trachenko, RP Tyer, AM Walker, TOH White

Research output: Contribution to journalArticle (Academic Journal)

8 Citations (Scopus)

Abstract

We review the work carried out within the eMinerals 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.
Translated title of the contributioneScience for molecular-scale simulations and the eMinerals project
Original languageEnglish
Pages (from-to)967 - 985
Number of pages19
JournalPhilosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume367
DOIs
Publication statusPublished - Mar 2009

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