1. Contact person: Prof. M. Niezgódka Prof. Piotr Bała bala@icm.edu.pl ICM Interdisciplinary Centre for Mathematical and Computational Modelling Warsaw University, POLAND

2. P. Bała (ICM/UMK) ICM at glance  Created in 1993 at the Warsaw University  Main tasks: Provide HPC resources to the users Provide access to the databases –Literature databases –Chemical databases –Biological databases Interdisciplinary research  Rsources Various HPC systems (vector systems, SMP, clusters) Country wide licenses 200+ external users CGW'08 13/10/2008

3. P. Bała (ICM/UMK) GRID expertise at ICM ICM expertise in the grid technology:  UNICORE, GPE  Globus, DataGrid tools, EGEE software ICM main activities in the EU grid projects:  middleware for biomolecular applications,  European grid for molecular biology (grid for protein folding)  tools for grid monitoring and analysis  deployment of weather forecasting applications on the grid  development of high level services (visualization, database access, access to remote instruments) CGW'08 13/10/2008

4. P. Bała (ICM/UMK) GRID projects at ICM (2000-2004) National projects  Country-wide license system for Biosym (Accelerys) ( from 1995) European projects (EU IST):  EUROGRID (Nov. 2000 – Nov 2003) ICM develops middleware for biomolecular applications, ICM operates European grid for molecular biology  GRIP (2002 – 2003) ICM deployed interoperable biomolecular applications  CROSSGRID (2002 – 2004) ICM developed tools for grid monitoring and analysis ICM deployed weather forecasting applications on the grid  ATVN (2002 – 2003) Academic Internet TV (atvn.icm.edu.pl) CGW'08 13/10/2008

5. P. Bała (ICM/UMK) GRID projects at ICM (current) Current European projects (EU IST):  Centre of Excelence for Multiscale Biomolecular Modelling, Bioinformatics and Applications (2002 – 2005) grid workpackage – deployment of grid infrastructure for life sciences  UNIGRIDS (2004 – 2006) ICM develops high level services (visualization, database access, access to remote instruments) ICM deploys applications for UNICORE/GS  EGEE (2004-2006) ICM operates HPC resources  ATVN (2004-2006) ICM operates HPC resources  Driver (2006-2008) Open tools for data repositories  Chemomentum (2006-2008) CGW'08 13/10/2008

6. P. Bała (ICM/UMK)  CHEMOMENTUM Workbench - Grid services based environment to enable innovative research.  Generic, flexible system for running workflow-centric, complex applications  Efficiently deal with data and knowledge  Focused on the end user  Use cases: drug discovery, toxicity prediction, environmental risk assessment  Based on the UNICORE Grid middleware  Web site: www.chemomentum.org Overview of Project

7. CGW'08 13/10/2008 P. Bała (ICM/UMK) Project aims  Provide an integrated Grid solution for workflow-centric, complex applications with a focus on data management and knowledge. Place the end users into the focus, enabling them to use powerful tools in a natural and transparent fashion;  Provide Grid-enabled applications, data services and knowledge management solutions, offering integrated decision support services for risk assessment, toxicity prediction and drug design;  Setup and operate a stable pilot installation, accessible for external users. Proactively gather and evaluate feedback from these users. Simplify administration and management of the Grid;

8. Project aims  Test-drive the developed services in the context of the European regulatory initiative “Registration and Evaluation of Chemicals” (REACH), promoting the REACH initiative aimed at reducing animal testing, by developing in silico, Grid-based tools.  Main Project results Workflow System Data Management System UVOS Client infrastructure Over 30 applications avaliable CGW'08 13/10/2008 P. Bała (ICM/UMK)

9. Client framework  Eclipse-based rich client  Eclipse based workflow editor  Commandline client  Web client 18/04/2008 ICMP. Bała (ICM)9

10. P. Bała (ICM/UMK) Other grid projects  GRID monitoring Analysis of existing grid monitoring tools Development of Grid status monitors Feedback to GRID simulator system  GRID simulator Analysis of grid jobs Characteristics of grid jobs Development of grid simulator Optimization of grid utilization based on scheduling  Kardionet Project with GM Electric (Norway) Distributed infrastructure for cardiosurgery patients Focus on access to multimodal data. CGW'08 13/10/2008