eScience for molecular-scale simulations and the e Minerals project | Zendy

Ekhard K. H. Salje | Zendy; Emilio Artacho | Zendy; Kat Austen | Zendy; R. P. Bruin | Zendy; M. Calleja | Zendy; Helen F. Chappell | Zendy; GenTao Chiang | Zendy; Martin T. Dove | Zendy; I Frame | Zendy; Andrew L. Goodwin | Zendy; Kerstin Kleese van Dam | Zendy; A. Marmier | Zendy; Stephen C. Parker | Zendy; Miguel Pruneda | Zendy; Ilian T. Todorov | Zendy; Kostya Trachenko | Zendy; R. P. Tyer | Zendy; Andrew Walker | Zendy; T. O. H. White | Zendy

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eScience for molecular-scale simulations and the e Minerals project

Author(s) -

Ekhard K. H. Salje,

Emilio Artacho,

Kat Austen,

R. P. Bruin,

M. Calleja,

Helen F. Chappell,

GenTao Chiang,

Martin T. Dove,

I Frame,

Andrew L. Goodwin,

Kerstin Kleese van Dam,

A. Marmier,

Stephen C. Parker,

Miguel Pruneda,

Ilian T. Todorov,

Kostya Trachenko,

R. P. Tyer,

Andrew Walker,

T. O. H. White

Publication year - 2008

Publication title -

philosophical transactions of the royal society a mathematical physical and engineering sciences

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.074

H-Index - 169

eISSN - 1471-2962

pISSN - 1364-503X

DOI - 10.1098/rsta.2008.0195

Subject(s) - metadata , computer science , xml , data science , scale (ratio) , metadata management , work (physics) , grid , e science , representation (politics) , data management , software engineering , world wide web , database , engineering , mechanical engineering , physics , geometry , mathematics , quantum mechanics , politics , law , political science

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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