Standards-based metadata management for molecular simulations
SUMMARYState‐of‐the‐art research in a variety of natural sciences depends heavily on methods of computational chemistry, for example, the calculation of the properties of materials, proteins, catalysts, and drugs. Applications providing such methods require a lot of expertise to handle their complex...
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| Veröffentlicht in: | Concurrency and computation 2014-07, Vol.26 (10), p.1744-1759 |
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| creator | Grunzke, Richard Breuers, Sebastian Gesing, Sandra Herres-Pawlis, Sonja Kruse, Martin Blunk, Dirk de la Garza, Luis Packschies, Lars Schäfer, Patrick Schärfe, Charlotta Schlemmer, Tobias Steinke, Thomas Schuller, Bernd Müller-Pfefferkorn, Ralph Jäkel, René Nagel, Wolfgang E. Atkinson, Malcolm Krüger, Jens |
| description | SUMMARYState‐of‐the‐art research in a variety of natural sciences depends heavily on methods of computational chemistry, for example, the calculation of the properties of materials, proteins, catalysts, and drugs. Applications providing such methods require a lot of expertise to handle their complexity and the usage of high‐performance computing. The MoSGrid (molecular simulation grid) infrastructure relieves this burden from scientists by providing a science gateway, which eases access to and usage of computational chemistry applications. One of its cornerstones is the molecular simulations markup language (MSML), an extension of the chemical markup language. MSML s all chemical as well as computational aspects of simulations. An application and its results can be described with common semantics. Using such application, independent descriptions users can easily switch between different applications or compare them. This paper introduces MSML, its integration into a science gateway, and its usage for molecular dynamics, quantum chemistry, and protein docking. Copyright © 2013 John Wiley & Sons, Ltd. |
| doi_str_mv | 10.1002/cpe.3116 |
| format | Article |
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Applications providing such methods require a lot of expertise to handle their complexity and the usage of high‐performance computing. The MoSGrid (molecular simulation grid) infrastructure relieves this burden from scientists by providing a science gateway, which eases access to and usage of computational chemistry applications. One of its cornerstones is the molecular simulations markup language (MSML), an extension of the chemical markup language. MSML s all chemical as well as computational aspects of simulations. An application and its results can be described with common semantics. Using such application, independent descriptions users can easily switch between different applications or compare them. This paper introduces MSML, its integration into a science gateway, and its usage for molecular dynamics, quantum chemistry, and protein docking. 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This paper introduces MSML, its integration into a science gateway, and its usage for molecular dynamics, quantum chemistry, and protein docking. Copyright © 2013 John Wiley & Sons, Ltd.</description><subject>Computation</subject><subject>Computational chemistry</subject><subject>Computer simulation</subject><subject>Infrastructure</subject><subject>metadata management</subject><subject>Molecular dynamics</subject><subject>molecular simulations</subject><subject>MSML</subject><subject>Proteins</subject><subject>Quantum chemistry</subject><subject>science gateway</subject><subject>Semantics</subject><issn>1532-0626</issn><issn>1532-0634</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2014</creationdate><recordtype>article</recordtype><recordid>eNp10E1LAzEQBuAgCtYq-BP26GVrJtnsNgcPUrUKRcUWegyz2Yms7kdNtmj_vVsqFQ-e3hl4GIaXsXPgI-BcXNoVjSRAesAGoKSIeSqTw_0s0mN2EsIb5wBcwoBdzTtsCvRFiHMMVEQ1dVhgh1GNDb5STU0XudZHdVuRXVfoo1DWfXZl24RTduSwCnT2k0O2uLtdTO7j2dP0YXI9i62UaRqLscxSZ_vFcp0kNM5FLlROnOfWgSNUun_GgRaaUEtBhR5b5ZBr7ZAKOWQXu7Mr336sKXSmLoOlqsKG2nUwoBTwTEkFv9T6NgRPzqx8WaPfGOBmW5DpCzLbgnoa7-hnWdHmX2cmz7d_fRk6-tp79O8mzWSmzPJxal6SJci5Xpgb-Q3RcHYf</recordid><startdate>201407</startdate><enddate>201407</enddate><creator>Grunzke, Richard</creator><creator>Breuers, Sebastian</creator><creator>Gesing, Sandra</creator><creator>Herres-Pawlis, Sonja</creator><creator>Kruse, Martin</creator><creator>Blunk, Dirk</creator><creator>de la Garza, Luis</creator><creator>Packschies, Lars</creator><creator>Schäfer, Patrick</creator><creator>Schärfe, Charlotta</creator><creator>Schlemmer, Tobias</creator><creator>Steinke, Thomas</creator><creator>Schuller, Bernd</creator><creator>Müller-Pfefferkorn, Ralph</creator><creator>Jäkel, René</creator><creator>Nagel, Wolfgang E.</creator><creator>Atkinson, Malcolm</creator><creator>Krüger, Jens</creator><general>Blackwell Publishing Ltd</general><scope>BSCLL</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>8FD</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>201407</creationdate><title>Standards-based metadata management for molecular simulations</title><author>Grunzke, Richard ; 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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Computation Computational chemistry Computer simulation Infrastructure metadata management Molecular dynamics molecular simulations MSML Proteins Quantum chemistry science gateway Semantics |
| title | Standards-based metadata management for molecular simulations |
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