eScience for molecular-scale simulations and the eMinerals project

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-friendl...

Full description

Saved in:
Bibliographic Details
Published in:Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences physical, and engineering sciences, 2009-03, Vol.367 (1890), p.967-985
Main Authors: Salje, E.K.H, Artacho, E, Austen, K.F, Bruin, R.P, Calleja, M, Chappell, H.F, Chiang, G.-T, Dove, M.T, Frame, I, Goodwin, A.L, Kleese van Dam, K, Marmier, A, Parker, S.C, Pruneda, J.M, Todorov, I.T, Trachenko, K, Tyer, R.P, Walker, A.M, White, T.O.H
Format: Article
Language:English
Subjects:
Adsorption
Atomic interactions
Atoms
Climate
Computer Simulation
eMinerals
Escience
Grid computing
Internet
Metadata
Minerals
Minerals - chemistry
Models, Chemical
Models, Molecular
Molecular Simulations
Molecules
Quantum mechanics
Radiation damage
Research tools
Science - methods
Software
XML
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by
cites
container_end_page 985
container_issue 1890
container_start_page 967
container_title Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences
container_volume 367
creator Salje, E.K.H
Artacho, E
Austen, K.F
Bruin, R.P
Calleja, M
Chappell, H.F
Chiang, G.-T
Dove, M.T
Frame, I
Goodwin, A.L
Kleese van Dam, K
Marmier, A
Parker, S.C
Pruneda, J.M
Todorov, I.T
Trachenko, K
Tyer, R.P
Walker, A.M
White, T.O.H
description 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.
doi_str_mv 10.1098/rsta.2008.0195
format article
fullrecord <record><control><sourceid>jstor_highw</sourceid><recordid>TN_cdi_highwire_royalsociety_roypta_367_1890_967</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><jstor_id>40485753</jstor_id><sourcerecordid>40485753</sourcerecordid><originalsourceid>FETCH-LOGICAL-a533t-baec5031d2140fa99e8ce2974507ce430cbc97625abd487397f2c1e986657f253</originalsourceid><addsrcrecordid>eNp9UU1vEzEQtRCIlsCVG2hP3DbY6-8TaiO-pAAKLag3y_HOEqeb3WB7gfDrcbKhUkHqyfM8b2bem0HoKcFTgrV6GWKy0wpjNcVE83volDBJykqL6n6OqWAlx_TqBD2KcY0xIYJXD9EJ0VhJTfkpOocL56FzUDR9KDZ9C25obSijsy0U0W8ySr7vYmG7ukgrKOCD7yDYNhbb0K_BpcfoQZMhPDm-E_TlzevL2bty_unt-9nZvLSc0lQuLbishdQVYbixWoNyUGnJOJYOGMVu6bQUFbfLmilJtWwqR0ArIXgOOZ2gF2PfPPf7ADGZjY8O2tZ20A_RCKGErhjJxOdH4rDcQG22wW9s2Jm_rjPheiSEfpcV93kDaWfW_RC6DM3ni8uzH1RIT5TGBitKsGSUK_Pbb81-4SYnjY9xAHOgHP72RzD7I_wD8zR61zSCzf6S_1c9G6vWMfXhxgPDTHGZFzpB5Zj3McGvm7wN10ZIKrn5qphZfLw6X8zm3CwyH4_8lf-2-ukDmFtyMtgejR0s6dxkgl7dWbIX7PouQZduFZpmaFuzrRv6B96tzsE</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>66869241</pqid></control><display><type>article</type><title>eScience for molecular-scale simulations and the eMinerals project</title><source>JSTOR Archival Journals and Primary Sources Collection</source><source>Royal Society Publishing Jisc Collections Royal Society Journals Read &amp; Publish Transitional Agreement 2025 (reading list)</source><creator>Salje, E.K.H ; Artacho, E ; Austen, K.F ; Bruin, R.P ; Calleja, M ; Chappell, H.F ; Chiang, G.-T ; Dove, M.T ; Frame, I ; Goodwin, A.L ; Kleese van Dam, K ; Marmier, A ; Parker, S.C ; Pruneda, J.M ; Todorov, I.T ; Trachenko, K ; Tyer, R.P ; Walker, A.M ; White, T.O.H</creator><creatorcontrib>Salje, E.K.H ; Artacho, E ; Austen, K.F ; Bruin, R.P ; Calleja, M ; Chappell, H.F ; Chiang, G.-T ; Dove, M.T ; Frame, I ; Goodwin, A.L ; Kleese van Dam, K ; Marmier, A ; Parker, S.C ; Pruneda, J.M ; Todorov, I.T ; Trachenko, K ; Tyer, R.P ; Walker, A.M ; White, T.O.H</creatorcontrib><description>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.</description><identifier>ISSN: 1364-503X</identifier><identifier>EISSN: 1471-2962</identifier><identifier>DOI: 10.1098/rsta.2008.0195</identifier><identifier>PMID: 19087935</identifier><language>eng</language><publisher>London: The Royal Society</publisher><subject>Adsorption ; Atomic interactions ; Atoms ; Climate ; Computer Simulation ; eMinerals ; Escience ; Grid computing ; Internet ; Metadata ; Minerals ; Minerals - chemistry ; Models, Chemical ; Models, Molecular ; Molecular Simulations ; Molecules ; Quantum mechanics ; Radiation damage ; Research tools ; Science - methods ; Software ; XML</subject><ispartof>Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2009-03, Vol.367 (1890), p.967-985</ispartof><rights>Copyright 2008 &amp; 2009 The Royal Society</rights><rights>Copyright © 2008 The Royal Society</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.jstor.org/stable/pdf/40485753$$EPDF$$P50$$Gjstor$$H</linktopdf><linktohtml>$$Uhttps://www.jstor.org/stable/40485753$$EHTML$$P50$$Gjstor$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,58216,58449</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/19087935$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Salje, E.K.H</creatorcontrib><creatorcontrib>Artacho, E</creatorcontrib><creatorcontrib>Austen, K.F</creatorcontrib><creatorcontrib>Bruin, R.P</creatorcontrib><creatorcontrib>Calleja, M</creatorcontrib><creatorcontrib>Chappell, H.F</creatorcontrib><creatorcontrib>Chiang, G.-T</creatorcontrib><creatorcontrib>Dove, M.T</creatorcontrib><creatorcontrib>Frame, I</creatorcontrib><creatorcontrib>Goodwin, A.L</creatorcontrib><creatorcontrib>Kleese van Dam, K</creatorcontrib><creatorcontrib>Marmier, A</creatorcontrib><creatorcontrib>Parker, S.C</creatorcontrib><creatorcontrib>Pruneda, J.M</creatorcontrib><creatorcontrib>Todorov, I.T</creatorcontrib><creatorcontrib>Trachenko, K</creatorcontrib><creatorcontrib>Tyer, R.P</creatorcontrib><creatorcontrib>Walker, A.M</creatorcontrib><creatorcontrib>White, T.O.H</creatorcontrib><title>eScience for molecular-scale simulations and the eMinerals project</title><title>Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences</title><addtitle>PHIL TRANS R SOC A</addtitle><description>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.</description><subject>Adsorption</subject><subject>Atomic interactions</subject><subject>Atoms</subject><subject>Climate</subject><subject>Computer Simulation</subject><subject>eMinerals</subject><subject>Escience</subject><subject>Grid computing</subject><subject>Internet</subject><subject>Metadata</subject><subject>Minerals</subject><subject>Minerals - chemistry</subject><subject>Models, Chemical</subject><subject>Models, Molecular</subject><subject>Molecular Simulations</subject><subject>Molecules</subject><subject>Quantum mechanics</subject><subject>Radiation damage</subject><subject>Research tools</subject><subject>Science - methods</subject><subject>Software</subject><subject>XML</subject><issn>1364-503X</issn><issn>1471-2962</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNp9UU1vEzEQtRCIlsCVG2hP3DbY6-8TaiO-pAAKLag3y_HOEqeb3WB7gfDrcbKhUkHqyfM8b2bem0HoKcFTgrV6GWKy0wpjNcVE83volDBJykqL6n6OqWAlx_TqBD2KcY0xIYJXD9EJ0VhJTfkpOocL56FzUDR9KDZ9C25obSijsy0U0W8ySr7vYmG7ukgrKOCD7yDYNhbb0K_BpcfoQZMhPDm-E_TlzevL2bty_unt-9nZvLSc0lQuLbishdQVYbixWoNyUGnJOJYOGMVu6bQUFbfLmilJtWwqR0ArIXgOOZ2gF2PfPPf7ADGZjY8O2tZ20A_RCKGErhjJxOdH4rDcQG22wW9s2Jm_rjPheiSEfpcV93kDaWfW_RC6DM3ni8uzH1RIT5TGBitKsGSUK_Pbb81-4SYnjY9xAHOgHP72RzD7I_wD8zR61zSCzf6S_1c9G6vWMfXhxgPDTHGZFzpB5Zj3McGvm7wN10ZIKrn5qphZfLw6X8zm3CwyH4_8lf-2-ukDmFtyMtgejR0s6dxkgl7dWbIX7PouQZduFZpmaFuzrRv6B96tzsE</recordid><startdate>20090313</startdate><enddate>20090313</enddate><creator>Salje, E.K.H</creator><creator>Artacho, E</creator><creator>Austen, K.F</creator><creator>Bruin, R.P</creator><creator>Calleja, M</creator><creator>Chappell, H.F</creator><creator>Chiang, G.-T</creator><creator>Dove, M.T</creator><creator>Frame, I</creator><creator>Goodwin, A.L</creator><creator>Kleese van Dam, K</creator><creator>Marmier, A</creator><creator>Parker, S.C</creator><creator>Pruneda, J.M</creator><creator>Todorov, I.T</creator><creator>Trachenko, K</creator><creator>Tyer, R.P</creator><creator>Walker, A.M</creator><creator>White, T.O.H</creator><general>The Royal Society</general><scope>BSCLL</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>7X8</scope></search><sort><creationdate>20090313</creationdate><title>eScience for molecular-scale simulations and the eMinerals project</title><author>Salje, E.K.H ; Artacho, E ; Austen, K.F ; Bruin, R.P ; Calleja, M ; Chappell, H.F ; Chiang, G.-T ; Dove, M.T ; Frame, I ; Goodwin, A.L ; Kleese van Dam, K ; Marmier, A ; Parker, S.C ; Pruneda, J.M ; Todorov, I.T ; Trachenko, K ; Tyer, R.P ; Walker, A.M ; White, T.O.H</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a533t-baec5031d2140fa99e8ce2974507ce430cbc97625abd487397f2c1e986657f253</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>Adsorption</topic><topic>Atomic interactions</topic><topic>Atoms</topic><topic>Climate</topic><topic>Computer Simulation</topic><topic>eMinerals</topic><topic>Escience</topic><topic>Grid computing</topic><topic>Internet</topic><topic>Metadata</topic><topic>Minerals</topic><topic>Minerals - chemistry</topic><topic>Models, Chemical</topic><topic>Models, Molecular</topic><topic>Molecular Simulations</topic><topic>Molecules</topic><topic>Quantum mechanics</topic><topic>Radiation damage</topic><topic>Research tools</topic><topic>Science - methods</topic><topic>Software</topic><topic>XML</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Salje, E.K.H</creatorcontrib><creatorcontrib>Artacho, E</creatorcontrib><creatorcontrib>Austen, K.F</creatorcontrib><creatorcontrib>Bruin, R.P</creatorcontrib><creatorcontrib>Calleja, M</creatorcontrib><creatorcontrib>Chappell, H.F</creatorcontrib><creatorcontrib>Chiang, G.-T</creatorcontrib><creatorcontrib>Dove, M.T</creatorcontrib><creatorcontrib>Frame, I</creatorcontrib><creatorcontrib>Goodwin, A.L</creatorcontrib><creatorcontrib>Kleese van Dam, K</creatorcontrib><creatorcontrib>Marmier, A</creatorcontrib><creatorcontrib>Parker, S.C</creatorcontrib><creatorcontrib>Pruneda, J.M</creatorcontrib><creatorcontrib>Todorov, I.T</creatorcontrib><creatorcontrib>Trachenko, K</creatorcontrib><creatorcontrib>Tyer, R.P</creatorcontrib><creatorcontrib>Walker, A.M</creatorcontrib><creatorcontrib>White, T.O.H</creatorcontrib><collection>Istex</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>MEDLINE - Academic</collection><jtitle>Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Salje, E.K.H</au><au>Artacho, E</au><au>Austen, K.F</au><au>Bruin, R.P</au><au>Calleja, M</au><au>Chappell, H.F</au><au>Chiang, G.-T</au><au>Dove, M.T</au><au>Frame, I</au><au>Goodwin, A.L</au><au>Kleese van Dam, K</au><au>Marmier, A</au><au>Parker, S.C</au><au>Pruneda, J.M</au><au>Todorov, I.T</au><au>Trachenko, K</au><au>Tyer, R.P</au><au>Walker, A.M</au><au>White, T.O.H</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>eScience for molecular-scale simulations and the eMinerals project</atitle><jtitle>Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences</jtitle><addtitle>PHIL TRANS R SOC A</addtitle><date>2009-03-13</date><risdate>2009</risdate><volume>367</volume><issue>1890</issue><spage>967</spage><epage>985</epage><pages>967-985</pages><issn>1364-503X</issn><eissn>1471-2962</eissn><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.</abstract><cop>London</cop><pub>The Royal Society</pub><pmid>19087935</pmid><doi>10.1098/rsta.2008.0195</doi><tpages>19</tpages><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier ISSN: 1364-503X
ispartof Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences, 2009-03, Vol.367 (1890), p.967-985
issn 1364-503X
1471-2962
language eng
recordid cdi_highwire_royalsociety_roypta_367_1890_967
source JSTOR Archival Journals and Primary Sources Collection; Royal Society Publishing Jisc Collections Royal Society Journals Read & Publish Transitional Agreement 2025 (reading list)
subjects Adsorption
Atomic interactions
Atoms
Climate
Computer Simulation
eMinerals
Escience
Grid computing
Internet
Metadata
Minerals
Minerals - chemistry
Models, Chemical
Models, Molecular
Molecular Simulations
Molecules
Quantum mechanics
Radiation damage
Research tools
Science - methods
Software
XML
title eScience for molecular-scale simulations and the eMinerals project
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-24T11%3A56%3A10IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-jstor_highw&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=eScience%20for%20molecular-scale%20simulations%20and%20the%20eMinerals%20project&rft.jtitle=Philosophical%20transactions%20of%20the%20Royal%20Society%20of%20London.%20Series%20A:%20Mathematical,%20physical,%20and%20engineering%20sciences&rft.au=Salje,%20E.K.H&rft.date=2009-03-13&rft.volume=367&rft.issue=1890&rft.spage=967&rft.epage=985&rft.pages=967-985&rft.issn=1364-503X&rft.eissn=1471-2962&rft_id=info:doi/10.1098/rsta.2008.0195&rft_dat=%3Cjstor_highw%3E40485753%3C/jstor_highw%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-a533t-baec5031d2140fa99e8ce2974507ce430cbc97625abd487397f2c1e986657f253%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=66869241&rft_id=info:pmid/19087935&rft_jstor_id=40485753&rfr_iscdi=true