title: eScience for molecular-scale simulations and the eMinerals project.
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.
authors.affiliation: Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK.
authors.forename: E K H
authors.initials: EK
authors.lastname: Salje
authors.forename: E
authors.initials: E
authors.lastname: Artacho
authors.forename: K F
authors.initials: KF
authors.lastname: Austen
authors.forename: R P
authors.initials: RP
authors.lastname: Bruin
authors.forename: M
authors.initials: M
authors.lastname: Calleja
authors.forename: H F
authors.initials: HF
authors.lastname: Chappell
authors.forename: G-T
authors.initials: GT
authors.lastname: Chiang
authors.forename: M T
authors.initials: MT
authors.lastname: Dove
authors.forename: I
authors.initials: I
authors.lastname: Frame
authors.forename: A L
authors.initials: AL
authors.lastname: Goodwin
authors.forename: K
authors.initials: K
authors.lastname: Kleese van Dam
authors.forename: A
authors.initials: A
authors.lastname: Marmier
authors.forename: S C
authors.initials: SC
authors.lastname: Parker
authors.forename: J M
authors.initials: JM
authors.lastname: Pruneda
authors.forename: I T
authors.initials: IT
authors.lastname: Todorov
authors.forename: K
authors.initials: K
authors.lastname: Trachenko
authors.forename: R P
authors.initials: RP
authors.lastname: Tyer
authors.forename: A M
authors.initials: AM
authors.lastname: Walker
authors.forename: T O H
authors.initials: TO
authors.lastname: White
mesh_terms: D002980:Climate; D003198:Computer Simulation; D020407:Internet; D008903:Minerals / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D012586:Science / Q000379:methods*; D012984:Software
chemical_list: D008903:Minerals