Universität zu Köln

Grunzke, Richard, Breuers, Sebastian, Gesing, Sandra, Herres-Pawlis, Sonja ORCID: 0000-0002-4354-4353, Kruse, Martin, Blunk, Dirk ORCID: 0000-0001-6365-0404, de la Garza, Luis, Packschies, Lars, Schaefer, Patrick, Schaerfe, Charlotta, Schlemmer, Tobias, Steinke, Thomas, Schuller, Bernd, Mueller-Pfefferkorn, Ralph, Jaekel, Rene, Nagel, Wolfgang E., Atkinson, Malcolm and Krueger, Jens (2014). Standards-based metadata management for molecular simulations. Concurr. Comput.-Pract. Exp., 26 (10). S. 1744 - 1760. HOBOKEN: WILEY. ISSN 1532-0634

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Abstract

State-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. Copyright (c) 2013 John Wiley & Sons, Ltd.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Grunzke, Richard UNSPECIFIED UNSPECIFIED UNSPECIFIED Breuers, Sebastian UNSPECIFIED UNSPECIFIED UNSPECIFIED Gesing, Sandra UNSPECIFIED UNSPECIFIED UNSPECIFIED Herres-Pawlis, Sonja UNSPECIFIED orcid.org/0000-0002-4354-4353 UNSPECIFIED Kruse, Martin UNSPECIFIED UNSPECIFIED UNSPECIFIED Blunk, Dirk UNSPECIFIED orcid.org/0000-0001-6365-0404 UNSPECIFIED de la Garza, Luis UNSPECIFIED UNSPECIFIED UNSPECIFIED Packschies, Lars UNSPECIFIED UNSPECIFIED UNSPECIFIED Schaefer, Patrick UNSPECIFIED UNSPECIFIED UNSPECIFIED Schaerfe, Charlotta UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Tobias UNSPECIFIED UNSPECIFIED UNSPECIFIED Steinke, Thomas UNSPECIFIED UNSPECIFIED UNSPECIFIED Schuller, Bernd UNSPECIFIED UNSPECIFIED UNSPECIFIED Mueller-Pfefferkorn, Ralph UNSPECIFIED UNSPECIFIED UNSPECIFIED Jaekel, Rene UNSPECIFIED UNSPECIFIED UNSPECIFIED Nagel, Wolfgang E. UNSPECIFIED UNSPECIFIED UNSPECIFIED Atkinson, Malcolm UNSPECIFIED UNSPECIFIED UNSPECIFIED Krueger, Jens UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-434880
DOI:	10.1002/cpe.3116
Journal or Publication Title:	Concurr. Comput.-Pract. Exp.
Volume:	26
Number:	10
Page Range:	S. 1744 - 1760
Date:	2014
Publisher:	WILEY
Place of Publication:	HOBOKEN
ISSN:	1532-0634
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Organic Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language WORLD-WIDE-WEB; MARKUP LANGUAGE CML; CHEMICAL MARKUP; XML; ALGORITHMS; DYNAMICS; DOCKING Multiple languages Computer Science, Software Engineering; Computer Science, Theory & Methods Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/43488