MoSGrid - Molecular Simulation Grid
In MoSGrid, the key focus is on setting up and providing grid services for performing molecular simulations. MoSGrid makes the D-Grid infrastructure available for high-performance computing in the area of molecular simulations, including the annotation of metadata results and its provision for data mining and knowledge generation. The scope of MoSGrid is to support the user in all stages of the simulation process. A portal provides access to data repositories which store information about calculated molecular properties as well as 'recipies' - standard methods for the provided applications. Furthermore, users will be supported by an evaluation of the calculation results. This facilitates the preparation and processing of data for further calculations and analyses which derive from it. Additional knowledge will be attained by cross-referencing different results data files. Furthermore, the data repository allows external referencing of simulation results.
Further details:
http://www.mosgrid.de/
Publikationen
2014 |
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Jens Krüger, Richard Grunzke, Sandra Gesing, Sebastian Breuers, André Brinkmann, Luis de la Garza, Oliver Kohlbacher, Martin Kruse, Wolfgang Nagel, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Charlotta Schärfe, Thomas Steinke, Tobias Schlemmer, Klaus Dieter Warzecha, Andreas Zink, Sonja Herres-Pawlis | The MoSGrid Science Gateway - A Complete Solution for Molecular Simulations | Journal of Chemical Theory and Computation, 10(6), pp. 2232-2245, 2014 |
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2013 |
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Richard Grunzke, Sebastian Breuers, Sandra Gesing, Sonja Herres-Pawlis, Martin Kruse, Dirk Blunk, Luis de la Garza, Lars Packschies, Patrick Schäfer, Charlotta Schärfe, Tobias Schlemmer, Thomas Steinke, Bernd Schuller, Ralph Müller-Pfefferkorn, René Jäkel, Wolfgang Nagel, Malcolm Atkinson, Jens Krüger | Standards-based metadata management for molecular simulations | Concurrency and Computation: Practice and Experience, 2013 |
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2012 |
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Richard Grunzke, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Sandra Gesing, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Martin Kruse, Ralph Müller-Pfefferkorn, Patrick Schäfer, Bernd Schuller, Thomas Steinke, Andreas Zink | A Data Driven Science Gateway for Computational Workflows | Proceedings of the UNICORE Summit, 2012 |
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Sandra Gesing, Sonja Herres-Pawlis, Georg Birkenheuer, André Brinkmann, Richard Grunzke, Peter Kacsuk, Oliver Kohlbacher, Miklos Kozlovszky, Jens Krüger, Ralph Müller-Pfefferkorn, Patrick Schäfer, Thomas Steinke | A Science Gateway Getting Ready for Serving the International Molecular Simulation Community | Proceedings of Science, Vol.PoS(EGICF12-EMITC2)050, 2012 |
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Sandra Gesing, Richard Grunzke, Jens Krüger, Georg Birkenheuer, Martin Wewior, Patrick Schäfer, Bernd Schuller, Johannes Schuster, Sonja Herres-Pawlis, Sebastian Breuers, Akos Balasko, Miklos Kozlovszky, Anna Szikszay Fabri, Lars Packschies, Peter Kacsuk, Dirk Blunk, Thomas Steinke, André Brinkmann, Gregor Fels, Ralph Müller-Pfefferkorn, René Jäkel, Oliver Kohlbacher | A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics | Journal of Grid Computing, 2012 |
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Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Thomas Steinke, Klaus Dieter Warzecha, Martin Wewior | MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment | Journal of Cheminformatics, 4(Suppl 1), p. 21, 2012 |
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Sandra Gesing, Sonja Herres-Pawlis, Georg Birkenheuer, Andre Brinkmann, Richard Grunzke, Peter Kacsuk, Oliver Kohlbacher, Miklos Kozlovszky, Jens Krüger, Ralph Müller-Pfefferkorn, Patrick Schäfer, Thomas Steinke | The MoSGrid Community – From National to International Scale | EGI Community Forum 2012, 2012 |
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2011 |
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Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, Andre Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Hans-Günther Schmalz, Thomas Steinke, Klaus Dieter Warzecha, Martin Wewior | A Molecular Simulation Grid as new tool for Computational Chemistry, Biology and Material Science | Journal of Cheminformatics 2011, 3(Suppl 1), 2011 |
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Sandra Gesing, Peter Kacsuk, Miklos Kozlovszky, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, Andre Brinkmann, Gregor Fels, Richard Grunzke, Sonja Herres-Pawlis, Jens Krüger, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Thomas Steinke, Anna Szikszay Fabri, Klaus Dieter Warzecha, Martin Wewior, Oliver Kohlbacher | A Science Gateway for Molecular Simulations | EGI (European Grid Infrastructure) User Forum 2011, Book of Abstracts, pp. 94-95, 2011 |
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Sandra Gesing, Richard Grunzke, Akos Balasko, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Gregor Fels, Sonja Herres-Pawlis, Peter Kacsuk, Miklos Kozlovszky, Jens Krüger, Lars Packschies, Patrick Schäfer, Bernd Schuller, Johannes Schuster, Thomas Steinke, Anna Szikszay Fabri, Martin Wewior, Ralph Müller-Pfefferkorn, Oliver Kohlbacher | Granular Security for a Science Gateway in Structural Bioinformatics | Proc. IWSG-Life 2011, 2011 |
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Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, Andre Brinkmann, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Johannes Schuster, Thomas Steinke, Klaus Dieter Warzecha, Martin Wewior | MoSGrid: Progress of Workflow driven Chemical Simulations | Proc. of Grid Workflow Workshop 2011, Cologne, Germany, Vol.826, 2011 |
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2010 |
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Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, I. d. Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Nico Kruber, Jens Krüger, U. Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Hans-Günther Schmalz, Thomas Steinke, Klaus Dieter Warzecha, Martin Wewior | MoSGrid – A Molecular Simulation Grid as a new tool in Computational Chemistry, Biology and Material Science | 6. German Conference on Chemoinformatics, 2010 |
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Jens Krüger, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Nico Kruber, U. Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Hans-Günther Schmalz, Thomas Steinke, Klaus Dieter Warzecha, Martin Wewior | Molecular Simulation Grid | 6. German Conference on Chemoinformatics, 2010 |
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