publications:
- title: "eScience for molecular-scale simulations and the eMinerals project "
  author:
  - name: "Eckhard Salje"
    link: "http://"
  - name: "Emilio Artacho"
    link: "http://"
  - name: "Kat Austen"
    link: "http://"
  - name: "Richard Bruin"
    link: "http://"
  - name: "Mark Calleja"
    link: "http://"
  - name: "HF Chappell"
    link: "http://"
  - name: "GT Chiang"
    link: "http://"
  - name: "Martin Dove"
    link: "http://"
  - name: "I Frame"
    link: "http://"
  - name: "AL Goodwin"
    link: "http://"
  - name: "Kerstin Kleese van Dam"
    link: "http://"
  - name: "Arnaud Marmier"
    link: "http://"
  - name: "Steve Parker"
    link: "http://"
  - name: "JM Pruneda"
    link: "http://"
  - name: "Ilian Todorov"
    link: "http://"
  - name: "K Trachenko"
    link: "http://"
  - name: "Richard Tyer"
    link: "http://"
  - name: "Andrew Walker"
    link: "http://"
  - name: "Toby White"
    link: "http://"
  year: "2009"
  doi: "doi: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. "
  tags:
  - "application framework"
  - "XML"
  - "XML Schema"
  - "type system"
  - "data-flow"
  - "reviewing"
  - "e-science"
  researchr: "https://researchr.org/publication/Salje2009"
  cites: 0
  citedby: 0
  journal: "Philosophical Transactions of The Royal Society A "
  number: "367"
  kind: "article"
  key: "Salje2009"