TY  - JOUR
AU  - Grunzke, Richard
AU  - Breuers, Sebastian
AU  - Gesing, Sandra
AU  - Herres-Pawlis, Sonja
AU  - Kruse, Martin
AU  - Blunk, Dirk
AU  - de la Garza, Luis
AU  - Packschies, Lars
AU  - Schäfer, Patrick
AU  - Schärfe, Charlotta
AU  - Schlemmer, Tobias
AU  - Steinke, Thomas
AU  - Schuller, Bernd
AU  - Müller-Pfefferkorn, Ralph
AU  - Jäkel, René
AU  - Nagel, Wolfgang E.
AU  - Atkinson, Malcolm
AU  - Krüger, Jens
TI  - Standards-based metadata management for molecular simulations
JO  - Concurrency and computation
VL  - 26
IS  - 10
SN  - 1532-0626
CY  - Chichester
PB  - Wiley
M1  - FZJ-2015-04601
SP  - 1744 - 1759
PY  - 2014
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000337629900005
DO  - DOI:10.1002/cpe.3116
UR  - https://juser.fz-juelich.de/record/202337
ER  -