eScience for molecular-scale simulations and the eMinerals project

EKH Salje; E Artacho; KF Austen; RP Bruin; M Calleja; HF Chappell; G-T Chiang; MT Dove; I Frame; AL Goodwin; K Kleese van Dam; A Marmier; SC Parker; JM Pruneda; IL Todorov; K Trachenko; RP Tyer; AM Walker; TOH White

doi:10.1098/rsta.2008.0195

eScience for molecular-scale simulations and the eMinerals project

EKH Salje, E Artacho, KF Austen, RP Bruin, M Calleja, HF Chappell, G-T Chiang, MT Dove, I Frame, AL Goodwin, K Kleese van Dam, A Marmier, SC Parker, JM Pruneda, IL Todorov, K Trachenko, RP Tyer, AM Walker, TOH White

Research output: Contribution to journal › Article (Academic Journal) › peer-review

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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.

Translated title of the contribution	eScience for molecular-scale simulations and the eMinerals project
Original language	English
Pages (from-to)	967 - 985
Number of pages	19
Journal	Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume	367
DOIs	https://doi.org/10.1098/rsta.2008.0195
Publication status	Published - Mar 2009

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Salje, EKH., Artacho, E., Austen, KF., Bruin, RP., Calleja, M., Chappell, HF., Chiang, G.-T., Dove, MT., Frame, I., Goodwin, AL., Kleese van Dam, K., Marmier, A., Parker, SC., Pruneda, JM., Todorov, IL., Trachenko, K., Tyer, RP., Walker, AM., & White, TOH. (2009). eScience for molecular-scale simulations and the eMinerals project. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 367, 967 - 985. https://doi.org/10.1098/rsta.2008.0195

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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.",

author = "EKH Salje and E Artacho and KF Austen and RP Bruin and M Calleja and HF Chappell and G-T Chiang and MT Dove and I Frame and AL Goodwin and {Kleese van Dam}, K and A Marmier and SC Parker and JM Pruneda and IL Todorov and K Trachenko and RP Tyer and AM Walker and TOH White",

year = "2009",

month = mar,

doi = "10.1098/rsta.2008.0195",

language = "English",

volume = "367",

pages = "967 -- 985",

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publisher = "The Royal Society",

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Salje, EKH, Artacho, E, Austen, KF, Bruin, RP, Calleja, M, Chappell, HF, Chiang, G-T, Dove, MT, Frame, I, Goodwin, AL, Kleese van Dam, K, Marmier, A, Parker, SC, Pruneda, JM, Todorov, IL, Trachenko, K, Tyer, RP, Walker, AM & White, TOH 2009, 'eScience for molecular-scale simulations and the eMinerals project', Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol. 367, pp. 967 - 985. https://doi.org/10.1098/rsta.2008.0195

TY - JOUR

T1 - eScience for molecular-scale simulations and the eMinerals project

AU - Salje, EKH

AU - Artacho, E

AU - Austen, KF

AU - Bruin, RP

AU - Calleja, M

AU - Chappell, HF

AU - Chiang, G-T

AU - Dove, MT

AU - Frame, I

AU - Goodwin, AL

AU - Kleese van Dam, K

AU - Marmier, A

AU - Parker, SC

AU - Pruneda, JM

AU - Todorov, IL

AU - Trachenko, K

AU - Tyer, RP

AU - Walker, AM

AU - White, TOH

PY - 2009/3

Y1 - 2009/3

N2 - 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.

AB - 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.

U2 - 10.1098/rsta.2008.0195

DO - 10.1098/rsta.2008.0195

M3 - Article (Academic Journal)

C2 - 19087935

SN - 1364-503X

VL - 367

SP - 967

EP - 985

JO - Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

JF - Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences

ER -

eScience for molecular-scale simulations and the eMinerals project

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