000129002 001__ 129002
000129002 005__ 20210129211211.0
000129002 0247_ $$2GVK$$aGVK:643749853
000129002 020__ $$a978-3-89336-829-7
000129002 037__ $$aFZJ-2013-00525
000129002 041__ $$aEnglish
000129002 1001_ $$0P:(DE-HGF)0$$aGrunzke, Richard$$b0
000129002 1112_ $$aUNICORE Summit 2012$$cDresden$$d2012-05-30 - 2012-05-31$$wGermany
000129002 245__ $$aA Data Driven Science Gateway for Computational Workflows
000129002 260__ $$aJülich$$bForschungszentrum Jülich GmbH Zentralbibliothek, Verlag$$c2012
000129002 29510 $$aUNICORE Summit 2012, Proceedings, 30 - 31 May 2012 | Dresden, Germany
000129002 300__ $$a15 p.
000129002 3367_ $$0PUB:(DE-HGF)8$$2PUB:(DE-HGF)$$aContribution to a conference proceedings$$bcontrib$$mcontrib$$s1358780964_4679
000129002 3367_ $$0PUB:(DE-HGF)7$$2PUB:(DE-HGF)$$aContribution to a book$$mcontb
000129002 3367_ $$033$$2EndNote$$aConference Paper
000129002 3367_ $$2ORCID$$aCONFERENCE_PAPER
000129002 3367_ $$2DataCite$$aOutput Types/Conference Paper
000129002 3367_ $$2DRIVER$$aconferenceObject
000129002 3367_ $$2BibTeX$$aINPROCEEDINGS
000129002 4900_ $$0PERI:(DE-600)2525100-4$$aSchriften des Forschungszentrums Jülich, IAS Series$$v15
000129002 500__ $$3POF3_Assignment on 2016-02-29
000129002 520__ $$aThe MoSGrid Science Gateway provides convenient ways to analyse and model threedimensional molecular structures using computational chemistry workflows. Molecular dynamics, quantum chemistry, and docking are the considered application domains. The science gateway including the data repository and underlying infrastructures was developed on top of the Liferay-based version of WS-PGRADE (Web services Parallel Grid Runtime and Developer Environment) using gUSE (grid User Support Environment), UNICORE, and XtreemFS technologies. The gateway allows users to seamlessly interact with the chemistry applications using data from the MoSGrid repository and running on Distributed Computing Infrastructures (DCIs). Data in the repository is centred on the Molecular Simulation Markup Language (MSML), which was developed in MoSGrid. For applications on the one hand and for analysis and visualization on the other hand format conversions from and to MSML are performed. Metadata, extracted from the MSML, is used to search the repository. The MoSGrid Science Gateway offers the use of data-centric workflows by integrating and extending a multitude of technologies. Users are enabled to run molecular computational simulations easily and efficiently with consistent data representations.
000129002 536__ $$0G:(DE-HGF)POF2-412$$a412 - Grid Technologies and Infrastructures (POF2-412)$$cPOF2-412$$fPOF II$$x0
000129002 588__ $$aDataset connected to GVK,
000129002 7001_ $$0P:(DE-HGF)0$$aBirkenheuer, Georg$$b1
000129002 7001_ $$0P:(DE-HGF)0$$aBlunk, Dirk$$b2
000129002 7001_ $$0P:(DE-HGF)0$$aBreuers, Sebastian$$b3
000129002 7001_ $$0P:(DE-HGF)0$$aBrinkmann, Andre$$b4
000129002 7001_ $$0P:(DE-HGF)0$$aGesing, Sandra$$b5
000129002 7001_ $$0P:(DE-HGF)0$$aHerres-Pawlis, Sonja$$b6
000129002 7001_ $$0P:(DE-HGF)0$$aKohlbacher, Oliver$$b7
000129002 7001_ $$0P:(DE-HGF)0$$aKrüger, Jens$$b8
000129002 7001_ $$0P:(DE-HGF)0$$aKruse, Martin$$b9
000129002 7001_ $$0P:(DE-HGF)0$$aMüller-Pfefferkorn, Ralph$$b10
000129002 7001_ $$0P:(DE-HGF)0$$aSchäfer, Patrick$$b11
000129002 7001_ $$0P:(DE-Juel1)132261$$aSchuller, Bernd$$b12
000129002 7001_ $$0P:(DE-HGF)0$$aSteinke, Thomas$$b13
000129002 7001_ $$0P:(DE-HGF)0$$aZink, Andreas$$b14
000129002 773__ $$p35-49
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000129002 9141_ $$y2012
000129002 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)132261$$aForschungszentrum Jülich GmbH$$b12$$kFZJ
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000129002 9101_ $$aForschungszentrum Jülich GmbH
000129002 9101_ $$6P:(DE-Juel1)132261
000129002 9101_ $$b12
000129002 9132_ $$0G:(DE-HGF)POF3-519H$$1G:(DE-HGF)POF3-510$$2G:(DE-HGF)POF3-500$$aDE-HGF$$bKey Technologies$$lSupercomputing & Big Data $$vAddenda$$x0
000129002 9131_ $$0G:(DE-HGF)POF2-412$$1G:(DE-HGF)POF2-410$$2G:(DE-HGF)POF2-400$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bSchlüsseltechnologien$$lSupercomputing$$vGrid Technologies and Infrastructures$$x0
000129002 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x0
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