Supporting molecular modeling workflows within a Grid services cloud

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 6019 LNCS, Issue PART 4, 2010, Pages 13-28

  Koehler, Martin ^a   Ruckenbauer, Matthias ^a   Janciak, Ivan ^a   Benkner, Siegfried ^a   Lischka, Hans ^a   Gansterer, Wilfried N ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

GRID COMPUTING; INFORMATION SERVICES; MOLECULAR MODELING;

BIOLOGICALLY RELEVANT MOLECULES; COMPUTATIONAL MOLECULAR MODELING; DISTRIBUTED COMPUTING RESOURCES; INTERDISCIPLINARY RESEARCH; NON-ADIABATIC DYNAMICS; PROTONATED SCHIFF BASE; SERVICE-ORIENTED APPROACHES; VIENNA GRID ENVIRONMENTS;

WEB SERVICES;

EID: 77952317213     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/978-3-642-12189-0_2     Document Type: Conference Paper

References (24)

1. Foster, I.: Globus toolkit version 4: Software for service-oriented systems. In: Jin, H., Reed, D., Jiang, W. (eds.) NPC 2005. LNCS, vol.3779, pp. 2-13. Springer, Heidelberg (2005)
2. EGEE Project: gLite - Ligthweight Middleware for Grid Computing, http://glite.web.cern.ch/glite/
3. Benkner, S., Brandic, I., Engelbrecht, G., Schmidt, R.: VGE - A Service-Oriented Grid Environment for On-Demand Supercomputings. In: Proceedings of the Fifth IEEE/ACM International Workshop on Grid Computing (Grid 2004), Pittsburgh, PA, USA, November 2004. IEEE, Los Alamitos (2004)
4. Ruckenbauer, M., Brandic, I., Benkner, S., Gansterer, W., Gervasi, O., Barbatti, M., Lischka, H.: Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment - First Experiences. In: Gervasi, O., Gavrilova, M.L. (eds.) ICCSA 2007, Part I. LNCS, vol.4705, pp. 281-294. Springer, Heidelberg (2007)
5. Benkner, S., Engelbrecht, G., Köhler, M., Wöhrer, A.: Virtualizing Scientific Applications and Data Sources as Grid Services. In: Cao, J. (ed.) Cyberinfrastructure Technologies and Applications. Nova Science Publishers, New York (2009)
6. Janciak, I., Kloner, C., Brezany, P.: Workflow Enactment Engine for WSRFCompliant Services Orchestration. In: The 9th IEEE/ACM International Conference on Grid Computing (2008)
7. Foster, I., Zhao, Y., Raicu, I., Lu, S.: Cloud computing and grid computing 360-degree compared. In: Grid Computing Environments Workshop, GCE 2008, pp. 1-10 (2008)
8. Nurmi, D., Wolski, R., Grzegorczyk, C., Obertelli, G., Soman, S., Youse, L., Zagorodnov, D.: The eucalyptus open-source cloud-computing system. In: Cloud Computing and Applications 2008, CCA 2008 (2008)
9. Hammes-Schiffer, S., Tully, J.: Proton-Transfer in Solution - Molecular-Dynamics With Quantum Transitions. Journal of Chemical Physics 101(6), 4657-4667 (1994)
10. Migani, A., Robb, M., Olivucci, M.: Relationship between photoisomerization path and intersection space in a retinal chromophore model. Journal of the American Chemical Society 125(9), 2804-2808 (2003)
11. Barbatti, M., Granucci, G., Persico, M., Ruckenbauer, M., Vazdar, M., Eckert-Maksic, M., Lischka, H.: The on-the-fly surface-hopping program system NEWTON-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems. Journal of Photochemistry and Photobiology AChemistry 190(2-3), 228-240 (2007)
12. Lischka, H., Shepard, R., Brown, F., Shavitt, I.: New Implementation of the Graphical Unitary-Group Approach for Multi-Reference Direct Configuration-Interaction Calculations. International Journal of Quantum Chemistry (suppl. 15), 91-100 (1981)
13. Ponder, J., Richards, F.: An Efficient Newton-Like Method for Molecular Mechanics Energy Minimization of Large Molecules. Journal of Computational Chemistry 8(7), 1016-1024 (1987)
14. Taylor, I., Deelman, E., Gannon, D., Shields, M.:Workflows for e-Science: Scientific Workflows for Grids. Springer-Verlag New York, Inc., Secaucus (2007)
15. Yu, J., Buyya, R.: A taxonomy of scientific workflow systems for grid computing. SIGMOD Rec. 34(3), 44-49 (2005) (Pubitemid 43152531)
16. Active Endpoints: ActiveBPEL Engine (March 2008), http://www.active- endpoints.com
17. Wolstencroft, K., Oinn, T., Goble, C., Ferris, J., Wroe, C., Lord, P., Glover, K., Stevens, R.: Panoply of utilities in taverna. In: E-SCIENCE 2005: Proceedings of the First International Conference on e-Science and Grid Computing, Washington, DC, USA, pp. 156-162. IEEE Computer Society, Los Alamitos (2005)
18. Baldridge, K., Bhatia, K., Greenberg, J., Stearn, B., Mock, S.: Gemstone: Gridenabled molecular science through online networked environments. In: Invited paper: LSGRID Proceedings (2005)
19. Baldridge, K., Greenberg, J., Sudholt, W., Mock, S., Altintas, I., Amoreria, C., Potier, Y., Birnbaum, A., Bhatia, K.: The computational chemistry prototyping environment. In: Special Issue of the Proceedings of the IEEE on Grid Computing (2005)
20. Erwin, D., Snelling, D.: Unicore: A grid computing environment. In: Sakellariou, R., Keane, J.A., Gurd, J.R., Freeman, L. (eds.) Euro-Par 2001. LNCS, vol.2150, p. 825. Springer, Heidelberg (2001)
21. Buyya, R., Venugopal, S.: The Gridbus Toolkit for Service Oriented Grid and Utility Computing: An Overview and Status Report. In: 1st IEEE International Workshop on Grid Economics and Business Models, GECON 2004, Seoul, Korea, April 23, pp. 19-36. IEEE CS, Los Alamitos (2004)
22. Hoffa, C., Mehta, G., Freeman, T., Deelman, E., Keahey, K., Berriman, B., Good, J.: On the Use of Cloud Computing for Scientific Workflows. In: IEEE Fourth International Conference on eScience (eScience 2008), Indianapolis, USA, December 7-12 (2008)
23. Deelman, E., Blythe, J., Gil, Y., Kesselman, C., Mehta, G., Patil, S., Su, M., Vahi, K., Livny, M.: Mapping scientific workflows onto the grid. In: Across Grids Conference, Nicosia, Cyprus (2004)
24. Plale, B., Gannon, D., Brotzge, J., Droegemeier, K., Kurose, J., McLaughlin, D., Wilhelmson, R., Graves, S., Ramamurthy, M., Clark, R., Yalda, S., Reed, D., Joseph, E., Chandrasekar, V.: Casa and lead: Adaptive cyberinfrastructure for real-time multiscale weather forecasting. Computer 39(11), 56-64 (2006)