1. 10.06.2010 Sandra Gesing sandra.gesing@uni-tuebingen.de Eberhard-Karls-Universität Tübingen Requirements on a portal for MoSGrid (Molecular Simulation Grid) 1st P-GRADE Portal User COmmunity WOrkshop

2. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 1 Outline Molecular Simulations Users MoSGrid User interfaces Architecture Requirements

3. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 2 Molecular Simulations Computational techniques Predicting many useful functional properties of chemicals and materials Thermodynamic properties Thermochemical properties Spectroscopic properties Mechanical properties Transport properties Morphological information Diverse fields of applications, e.g. drug design

4. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 3 Molecular Simulations http://www.nmr.chem.uu.nl/haddock2.0/movies/cg1.html

5. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 4 Users Sophisticated tools and algorithms available Scientists with different computational background Need of self-explanatory and intuitive user interfaces ⇒ Portals

6. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 5 Unifying Diversity 12181 acatttctac caacagtgga tgaggttgtt ggtctatgtt ctcaccaaat ttggtgttgt 12241 cagtctttta aattttaacc tttagagaag agtcatacag tcaatagcct tttttagctt 12301 gaccatccta atagatacac agtggtgtct cactgtgatt ttaatttgca ttttcctgct 12361 gactaattat gttgagcttg ttaccattta gacaacttca ttagagaagt gtctaatatt 12421 taggtgactt gcctgttttt ttttaattgg gatcttaatt tttttaaatt attgatttgt 12481 aggagctatt tatatattct ggatacaagt tctttatcag atacacagtt tgtgactatt 12541 ttcttataag tctgtggttt ttatattaat gtttttattg atgactgttt tttacaattg 12601 tggttaagta tacatgacat aaaacggatt atcttaacca ttttaaaatg taaaattcga 12661 tggcattaag tacatccaca atattgtgca actatcacca ctatcatact ccaaaagggc 12721 atccaatacc cattaagctg tcactcccca atctcccatt ttcccacccc tgacaatcaa 12781 taacccattt tctgtctcta tggatttgcc tgttctggat attcatatta atagaatcaa Slide copied from: Stuart Owen „Workflows with Taverna“

7. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 6 MoSGrid Molecular Simulation Grid (D-Grid project) Goal Providing users with Grid services for molecular simulation tools and docking via a portal Implementation of high-performance computing Workflows Annotations of results Data mining Use of the D-Grid-infrastructure

8. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 7 MoSGrid - Partners Universität zu Köln Eberhard-Karls-Universität Tübingen Universität Paderborn Konrad-Zuse-Zentrum für Informationstechnik Berlin Technische Universität Dresden Bayer Technology Services GmbH, Leverkusen Origines GmbH, Martinsried GETLIG&TAR, Falkensee BioSolveIT, Sankt Augustin COSMOlogic GmbH&Co. KG, Leverkusen

9. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 8 MoSGrid

10. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 9 Architecture P-Grade portal (integrated workflow editor) Hardware (local, internet or integrated in a Grid or Cloud infrastructure) Grid middleware (Unicore 6) RepositoryServices Batch system Workflow engine Repository

11. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 10 User interface - Gaussian

12. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 11 User interface - Gromacs

13. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 12 Requirements Liferay Integration of UNICORE 6 Grid middleware Workflow engine 3G Bridge for BES? Repository of molecules and receipes Workflow editor as applet?

14. Sandra Gesing - Requirements on a portal for MoSGrid – 10.06.2010 13 Thank you for your attention.