eScience for molecular-scale simulations and the eMinerals project

E K H Salje; E Artacho; K F Austen; R P Bruin; M Calleja; H F Chappell; G T Chiang; M T Dove; I Frame; A L Goodwin; K Kleese Van Dam; A Marmier; Stephen C Parker; J M Pruneda; I T Todorov; K Trachenko; R P Tyer; A M Walker; T O H White

doi:10.1098/rsta.2008.0195

eScience for molecular-scale simulations and the eMinerals project

E K H Salje, E Artacho, K F Austen, R P Bruin, M Calleja, H F Chappell, G T Chiang, M T Dove, I Frame, A L Goodwin, K Kleese Van Dam, A Marmier, Stephen C Parker, J M Pruneda, I T Todorov, K Trachenko, R P Tyer, A M Walker, T O H White

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

8 Citations (SciVal)

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.

Original language	English
Pages (from-to)	967-985
Number of pages	19
Journal	Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume	367
Issue number	1890
DOIs	https://doi.org/10.1098/rsta.2008.0195
Publication status	Published - 2009

Keywords

Molecular structure
Distributed computer systems
Technological forecasting
Markup languages
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10.1098/rsta.2008.0195

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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. (2009). eScience for molecular-scale simulations and the eMinerals project. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 367(1890), 967-985. https://doi.org/10.1098/rsta.2008.0195

Salje, EKH, Artacho, E, Austen, KF, Bruin, RP, Calleja, M, Chappell, HF, Chiang, GT, Dove, MT, Frame, I, Goodwin, AL, Kleese Van Dam, K, Marmier, A, Parker, SC, Pruneda, JM, Todorov, IT, Trachenko, K, Tyer, RP, Walker, AM & White, TOH 2009, 'eScience for molecular-scale simulations and the eMinerals project', Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol. 367, no. 1890, pp. 967-985. https://doi.org/10.1098/rsta.2008.0195

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eScience for molecular-scale simulations and the eMinerals project

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