eScience for molecular-scale simulations and the eMinerals project.

Journal article

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.

Authors: Salje, E; Artacho, E; Austen, K; Bruin, R; Calleja, M

• Publication status: Published
• Journal: Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
• Volume: 367
• Issue: 1890
• Pages: 967-985
• Publication date: 2009-03-01
• DOI: 10.1098/rsta.2008.0195
• EISSN: 1471-2962
• ISSN: 1364-503X
• Language: English
• Keywords: Minerals; Internet; Models, Molecular; Software; Models, Chemical; Computer Simulation; Climate; Science