Eckhard Salje, Emilio Artacho, Kat Austen, Richard Bruin, Mark Calleja, HF Chappell, GT Chiang, Martin Dove, I Frame, AL Goodwin, Kerstin Kleese van Dam, Arnaud Marmier, Steve Parker, JM Pruneda, Ilian Todorov, K Trachenko, Richard Tyer, Andrew Walker, Toby White. eScience for molecular-scale simulations and the eMinerals project . Philosophical Transactions of The Royal Society A, (367), 2009. [doi]
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.