1. UNICORE Integration into a Science Gateway for MoSGrid Sandra Gesing Faculty of Science, Center for Bioinformatics sandra.gesing@uni-tuebingen.de 11/17/2010

2. Motivation 2 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid Numerous applications for molecular simulations and docking, e.g. Materials science Structural biology Drug design Sophisticated tools and algorithms support scientists High-performance computing facilities are available

3. Motivation 3 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid Drawbacks of using molecular simulations and docking Usability of tools limited Complexity of methods Lack of graphical user interfaces Complexity of infrastructures Many end users lack computer science background ⇒ Need of self-explanatory and intuitive user interfaces ⇒ A science gateway for molecular simulations and docking

4. MoSGrid 4 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid Molecular Simulation Grid (D-Grid project) Goal Providing users with Grid access to molecular simulation tools and docking tools via a portal Domain Quantum Calculation Domain Molecular Dynamics Domain Docking

5. Portals 5 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid Single point of entry Possibility to customize views and tools Store user preferences No installation of software on the end-user side No firewall issues

6. MoSGrid in a nutshell 6 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid XtreemFS Object Storage Devices Portal WS-PGRADE Grid resources UNICORE 6 Result RecipeStructureResult High-level middleware service level gUSE Workflow

7. WS-PGRADE 7 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

8. gUSE 8 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid User interface WS-PGRADE Grid resources middleware layer High-level middleware service layer gUSE grid User Support Environment UNICORE 6

9. gUSE submitter 9 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid Interface GridService actionJobSubmit actionJobAbort actionJobOutput actionJobStatus actionJobResource JOBn JOB1 JOB2 JOB3JOB4 GridService

10. gUSE submitter for UNICORE 10 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid JOBn JOB1 JOB2 JOB3JOB4 Uspace gUSEUNICORE 6Resources 4 Upload data 1 Security 2 Registry 3 Submit job 5 Start job actionJobSubmit

11. gUSE submitter for UNICORE 11 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid JOBn JOB1 JOB2 JOB3JOB4 Uspace gUSEUNICORE 6Resources 1 Delete data 2 Kill job actionJobAbort

12. gUSE submitter for UNICORE 12 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid JOBn JOB1 JOB2 JOB3JOB4 Uspace gUSEUNICORE 6Resources Download data actionJobOutput

13. gUSE submitter for UNICORE 13 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid JOBn JOB1 JOB2 JOB3JOB4 Uspace gUSEUNICORE 6Resources Get status actionJobStatus

14. gUSE submitter for UNICORE 14 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid JOBn JOB1 JOB2 JOB3JOB4 Uspace gUSEUNICORE 6Resources Get resource actionJobResource

15. Workflow interoperability 15 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid JOB1 JOB2 JOB3 JOB4 JOB3.1JOB3.2

16. gUSE submitter for UNICORE 16 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid JOBn JOB1 JOB2 JOB3JOB4 Uspace gUSEUNICORE 6Resources 1 Security 2 Registry 3 Submit workflow 5 Start workflow 4 Upload data actionJobSubmit

17. Future Work Integration of additional tools Use of UNICORE IDB (Incarnation Database) for generating toolboxes Use of SAML (Security Assertion Markup Language) for the gUSE submitter and XtreemFS Certificates remain on user resources Access to SingleSignOn infrastructures Independence of MyProxy Server Integration of UNICORE 6 and XtreemFS for direct access to the repositories in UNICORE 6 jobs 17 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid

18. Acknowledgements Oliver Kohlbacher István Márton Miklos Kozlovszky Bernd Schuller Ralph Müller-Pfefferkorn Richard Grunzke André Brinkmann Georg Birkenheuer Jens Krüger Sebastian Breuers Lars Packschies Martin Wewior Patrick Schäfer Sonja Herres-Pawlis 18 Sandra Gesing UNICORE Integration into a Science Gateway for MoSGrid www.mosgrid.de