Krueger, Jens, Grunzke, Richard, Gesing, Sandra, Breuers, Sebastian, Brinkmann, Andre ORCID: 0000-0003-3083-2775, de la Garza, Luis, Kohlbacher, Oliver ORCID: 0000-0003-1739-4598, Kruse, Martin, Nagel, Wolfgang E., Packschies, Lars, Mueller-Pfefferkorn, Ralph, Schaefer, Patrick, Schaerfe, Charlotta, Steinke, Thomas, Schlemmer, Tobias, Warzecha, Klaus Dieter, Zink, Andreas and Herres-Pawlis, Sonja ORCID: 0000-0002-4354-4353 (2014). The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations. J. Chem. Theory Comput., 10 (6). S. 2232 - 2246. WASHINGTON: AMER CHEMICAL SOC. ISSN 1549-9626

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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.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Krueger, JensUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Grunzke, RichardUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Gesing, SandraUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Breuers, SebastianUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Brinkmann, AndreUNSPECIFIEDorcid.org/0000-0003-3083-2775UNSPECIFIED
de la Garza, LuisUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Kohlbacher, OliverUNSPECIFIEDorcid.org/0000-0003-1739-4598UNSPECIFIED
Kruse, MartinUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Nagel, Wolfgang E.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Packschies, LarsUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Mueller-Pfefferkorn, RalphUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Schaefer, PatrickUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Schaerfe, CharlottaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Steinke, ThomasUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Schlemmer, TobiasUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Warzecha, Klaus DieterUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Zink, AndreasUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Herres-Pawlis, SonjaUNSPECIFIEDorcid.org/0000-0002-4354-4353UNSPECIFIED
URN: urn:nbn:de:hbz:38-436831
DOI: 10.1021/ct500159h
Journal or Publication Title: J. Chem. Theory Comput.
Volume: 10
Number: 6
Page Range: S. 2232 - 2246
Date: 2014
Publisher: AMER CHEMICAL SOC
Place of Publication: WASHINGTON
ISSN: 1549-9626
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
DYNAMICS SIMULATIONS; POTENTIAL FUNCTIONS; WEB; ALGORITHMS; LIBRARYMultiple languages
Chemistry, Physical; Physics, Atomic, Molecular & ChemicalMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/43683

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