eScience for molecular-scale simulations and the eMinerals project

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-friendl...

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Bibliographic Details
Published in:Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences physical, and engineering sciences, 2009-03, Vol.367 (1890), p.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: Article
Language:English
Subjects:
Adsorption
Atomic interactions
Atoms
Climate
Computer Simulation
eMinerals
Escience
Grid computing
Internet
Metadata
Minerals
Minerals - chemistry
Models, Chemical
Models, Molecular
Molecular Simulations
Molecules
Quantum mechanics
Radiation damage
Research tools
Science - methods
Software
XML
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Summary: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.
ISSN:1364-503X
1471-2962
DOI:10.1098/rsta.2008.0195