eScience for molecular-scale simulations and the
e
Minerals project
2008 ◽
Vol 367
(1890)
◽
pp. 967-985
◽
Keyword(s):
Xml Data
◽
We review the work carried out within the e Minerals 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.