eScience for molecular-scale simulations and the eMinerals project

Reference:

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. and 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), pp. 967-985.

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Official URL:

http://dx.doi.org/10.1098/rsta.2008.0195

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.

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