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000202337 1001_ $$0P:(DE-HGF)0$$aGrunzke, Richard$$b0$$eCorresponding Author
000202337 245__ $$aStandards-based metadata management for molecular simulations
000202337 260__ $$aChichester$$bWiley$$c2014
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000202337 520__ $$aState-of-the-art research in a variety of natural sciences depends heavily on methods of computational chemistry, for example, the calculation of the properties of materials, proteins, catalysts, and drugs. Applications providing such methods require a lot of expertise to handle their complexity and the usage of high-performance computing. The MoSGrid (molecular simulation grid) infrastructure relieves this burden from scientists by providing a science gateway, which eases access to and usage of computational chemistry applications. One of its cornerstones is the molecular simulations markup language (MSML), an extension of the chemical markup language. MSML abstracts all chemical as well as computational aspects of simulations. An application and its results can be described with common semantics. Using such application, independent descriptions users can easily switch between different applications or compare them. This paper introduces MSML, its integration into a science gateway, and its usage for molecular dynamics, quantum chemistry, and protein docking.
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000202337 7001_ $$0P:(DE-HGF)0$$aBreuers, Sebastian$$b1
000202337 7001_ $$0P:(DE-HGF)0$$aGesing, Sandra$$b2
000202337 7001_ $$0P:(DE-HGF)0$$aHerres-Pawlis, Sonja$$b3
000202337 7001_ $$0P:(DE-HGF)0$$aKruse, Martin$$b4
000202337 7001_ $$0P:(DE-HGF)0$$aBlunk, Dirk$$b5
000202337 7001_ $$0P:(DE-HGF)0$$ade la Garza, Luis$$b6
000202337 7001_ $$0P:(DE-HGF)0$$aPackschies, Lars$$b7
000202337 7001_ $$0P:(DE-HGF)0$$aSchäfer, Patrick$$b8
000202337 7001_ $$0P:(DE-HGF)0$$aSchärfe, Charlotta$$b9
000202337 7001_ $$0P:(DE-HGF)0$$aSchlemmer, Tobias$$b10
000202337 7001_ $$0P:(DE-HGF)0$$aSteinke, Thomas$$b11
000202337 7001_ $$0P:(DE-Juel1)132261$$aSchuller, Bernd$$b12$$ufzj
000202337 7001_ $$0P:(DE-HGF)0$$aMüller-Pfefferkorn, Ralph$$b13
000202337 7001_ $$0P:(DE-HGF)0$$aJäkel, René$$b14
000202337 7001_ $$0P:(DE-HGF)0$$aNagel, Wolfgang E.$$b15
000202337 7001_ $$0P:(DE-HGF)0$$aAtkinson, Malcolm$$b16
000202337 7001_ $$0P:(DE-HGF)0$$aKrüger, Jens$$b17
000202337 773__ $$0PERI:(DE-600)2052606-4$$a10.1002/cpe.3116$$gVol. 26, no. 10, p. 1744 - 1759$$n10$$p1744 - 1759$$tConcurrency and computation$$v26$$x1532-0626$$y2014
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