title: The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations.
abstract: The MoSGrid portal offers an approach to carry out high-quality molecular simulations on distributed compute infrastructures to scientists with all kinds of background and experience levels. A user-friendly Web interface guarantees the ease-of-use of modern chemical simulation applications well established in the field. The usage of well-defined workflows annotated with metadata largely improves the reproducibility of simulations in the sense of good lab practice. The MoSGrid science gateway supports applications in the domains quantum chemistry (QC), molecular dynamics (MD), and docking. This paper presents the open-source MoSGrid architecture as well as lessons learned from its design.
authors.affiliation: Applied Bioinformatics, University of Tübingen , Sand 14, 72076 Tübingen, Germany.
authors.forename: Jens
authors.initials: J
authors.lastname: Krüger
authors.affiliation: Center for Information Services and High Performance Computing, Technische Universität Dresden , Zellescher Weg 12-14, 01069 Dresden, Germany.
authors.forename: Richard
authors.initials: R
authors.lastname: Grunzke
authors.affiliation: Center for Research Computing, University of Notre Dame , 123 Information Technology Center, Notre Dame, Indiana 46556, United States.
authors.forename: Sandra
authors.initials: S
authors.lastname: Gesing
authors.affiliation: Regional Computing Centre, University of Cologne , Weyertal 121, 50931 Köln, Germany.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Breuers
authors.affiliation: Data Center, Johannes-Gutenberg University Mainz , Anselm-Franz-von-Bentzel-Weg 12, 55099 Mainz, Germany.
authors.forename: André
authors.initials: A
authors.lastname: Brinkmann
authors.affiliation: Applied Bioinformatics, University of Tübingen , Sand 14, 72076 Tübingen, Germany.
authors.forename: Luis
authors.initials: L
authors.lastname: de la Garza
authors.affiliation: Applied Bioinformatics, University of Tübingen , Sand 14, 72076 Tübingen, Germany.
authors.forename: Oliver
authors.initials: O
authors.lastname: Kohlbacher
authors.affiliation: Regional Computing Centre, University of Cologne , Weyertal 121, 50931 Köln, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Kruse
authors.affiliation: Center for Information Services and High Performance Computing, Technische Universität Dresden , Zellescher Weg 12-14, 01069 Dresden, Germany.
authors.forename: Wolfgang E
authors.initials: WE
authors.lastname: Nagel
authors.affiliation: Regional Computing Centre, University of Cologne , Weyertal 121, 50931 Köln, Germany.
authors.forename: Lars
authors.initials: L
authors.lastname: Packschies
authors.affiliation: Center for Information Services and High Performance Computing, Technische Universität Dresden , Zellescher Weg 12-14, 01069 Dresden, Germany.
authors.forename: Ralph
authors.initials: R
authors.lastname: Müller-Pfefferkorn
authors.affiliation: Distributed Algorithms and Supercomputing, Zuse Institute Berlin , Takustrasse 7, 14195 Berlin, Germany.
authors.forename: Patrick
authors.initials: P
authors.lastname: Schäfer
authors.affiliation: Applied Bioinformatics, University of Tübingen , Sand 14, 72076 Tübingen, Germany.
authors.forename: Charlotta
authors.initials: C
authors.lastname: Schärfe
authors.affiliation: Distributed Algorithms and Supercomputing, Zuse Institute Berlin , Takustrasse 7, 14195 Berlin, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Steinke
authors.affiliation: Institute of Algebra, Technische Universität Dresden , Zellescher Weg 12-14, 01069 Dresden, Germany.
authors.forename: Tobias
authors.initials: T
authors.lastname: Schlemmer
authors.affiliation: Regional Computing Centre, University of Cologne , Weyertal 121, 50931 Köln, Germany.
authors.forename: Klaus Dieter
authors.initials: KD
authors.lastname: Warzecha
authors.affiliation: Applied Bioinformatics, University of Tübingen , Sand 14, 72076 Tübingen, Germany.
authors.forename: Andreas
authors.initials: A
authors.lastname: Zink
authors.affiliation: Department Chemie, Ludwig-Maximilians-Universität München , Butenandtstrasse 5-13, 81377 München, Germany.
authors.forename: Sonja
authors.initials: S
authors.lastname: Herres-Pawlis