Abstract
Chemomentum, Grid Services based Environment to enable Innovative Research, is an end-user focused approach to exploit Grid computing for diverse application domains. Building on top of UNICORE 6, we are designing and implementing a flexible, user-friendly Grid system focussing on high-performance processing of complex application workflows and management of data, metadata and knowledge. This paper outlines Chemomentum vision, application scenarios, technical challenges, software architecture and design of the system.
Keywords
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
Download to read the full chapter text
Chapter PDF
Similar content being viewed by others
References
Chemomentum: Grid-Services based Environment for enabling Innovative Research, http://www.chemomentum.org
REGULATION (EC) No 1907/2006 OF THE EUROPEAN PARLIAMENT AND OF THE COUNCIL of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC
OpenMolGRID: Website, http://www.openmolgrid.org
Sild, S., Maran, U., Lomaka, A., Karelson, M.: Open Computing Grid for Molecular Science and Engineering. J. Chem. Inf. Model 46, 953–959 (2006)
EUROGRID: Website, www.eurogrid.org
Gemstone: Website, http://gemstone.mozdev.org
Benfenati, E. (ed.): Quantitative Structure-Activity Relationships (QSAR) for Pesticide Regulatory Purposes. Elsevier, Amsterdam (2007)
UNICORE: Website, http://www.unicore.eu
Sild, S., Maran, U., Romberg, M., Schuller, B., Benfenati, E.: OpenMolGRID: Using Automated Workflows in GRID Computing Environment. In: Sloot, P.M.A., Hoekstra, A.G., Priol, T., Reinefeld, A., Bubak, M. (eds.) EGC 2005. LNCS, vol. 3470, pp. 464–473. Springer, Heidelberg (2005)
Maran, U., Sild, S., Kahn, I., Takkis, K.: Mining of the Chemical Information in GRID Environment. Future Gen. Comput. Syst. 23, 76–83 (2007)
Maran, U., Sild, S., Mazzatorta, P., Casalegno, M., Benfenati, E., Romberg, M.: Grid Computing for the Estimation of Toxicity: Acute Toxicity on Fathead Minnow (Pimephales promelas). In: Dubitzky, W., Schuster, A., Sloot, P.M.A., Schröder, M., Romberg, M. (eds.) GCCB 2006. LNCS (LNBI), vol. 4360, pp. 60–74. Springer, Heidelberg (2007)
Sudholt, W., Baldridge, K.K., Abramson, D., Enticott, C., Garic, S., Kondric, C., Nguyen, D.: Application of Grid Computing to Parameter Sweeps and Optimizations in Molecular Modeling. Future Gen. Comput. Syst. 21, 27–35 (2005)
Baldridge, K.K., Greenberg, J.P., Sudholt, W., Mock, S., Altintas, I., Amoreira, C., Potier, Y., Birnbaum, A., Bhatia, K., Taufer, M.: The Computational Chemistry Prototyping Environment. Proceedings of the IEEE 93, 510–521 (2005)
Sudholt, W., Altintas, I., Baldridge, K.: Scientific Workflow Infrastructure for Computational Chemistry on the Grid. In: Alexandrov, V.N., et al. (eds.) ICCS 2006. LNCS, vol. 3993, pp. 69–76. Springer, Heidelberg (2006)
COST Action D37 Grid Computing in Chemistry: GRIDCHEM, Working Group 0004 DeciQ
MOPAC: Website, http://www.openmopac.net
GAMESS: Website, www.msg.ameslab.gov/GAMESS/GAMESS.html
Docking@Home: Website, docking.utep.edu
AutoDock: Website, autodock.scripps.edu
Seebeck, F.P., Guainazzi, A., Amoreira, C., Baldridge, K.K., Hilvert, D.: Stereoselectivity and Expanded Substrate Scope of an Engineered PLP-dependent Aldolase. Angew. Chem. Int. Ed. 45, 6824–6826 (2006)
GPE4GTK Project: Website, http://gpe4gtk.sourceforge.net
Borcz, M., Kluszczyński, R., Bała, P.: BLAST Application on the GPE/UnicoreGS Grid. In: Lehner, W., et al. (eds.) Euro-Par Workshops 2006. LNCS, vol. 4375, pp. 244–252. Springer, Heidelberg (2007)
National Center for Biotechnology Information (NCBI), BLAST interface, http://www.ncbi.nlm.nih.gov/BLAST/
TXT e-solutions website, http://www.txt.it
Resource Description Framework, http://www.w3.org/RDF/
Steve Pepper, The TAO of Topic Maps, www.ontopia.net/topicmaps/materials/tao.html
Snelling, D.F., van den Berghe, S., Qian Li, V.: Explicit Trust Delegation: Security for Dynamic Grids. FUJITSU Sci. Tech. J. 40(2), 282–294 (2004)
Eclipse: Website, http://www.eclipse.org
Chemomentum Portal, Demo site, http://www.chemomentum.org/chemomentum/demo/
Shark Workflow Engine, shark.enhydra.org
Author information
Authors and Affiliations
Editor information
Rights and permissions
Copyright information
© 2008 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Schuller, B. et al. (2008). Chemomentum - UNICORE 6 Based Infrastructure for Complex Applications in Science and Technology. In: Bougé, L., et al. Euro-Par 2007 Workshops: Parallel Processing. Euro-Par 2007. Lecture Notes in Computer Science, vol 4854. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-78474-6_12
Download citation
DOI: https://doi.org/10.1007/978-3-540-78474-6_12
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-78472-2
Online ISBN: 978-3-540-78474-6
eBook Packages: Computer ScienceComputer Science (R0)