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Computational Science and the School of Informatics at Indiana University. IU/HBCU STEM Initiative IUPUI April 11 2007 Geoffrey Fox Computer Science, Informatics, Physics Pervasive Technology Laboratories Indiana University Bloomington IN 47401 [email protected] http://www.infomall.org.
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IU/HBCU STEM Initiative
IUPUIApril 11 2007
Computer Science, Informatics, Physics
Pervasive Technology Laboratories
Indiana University Bloomington IN 47401
TeraGrid is a facility that integrates computational, information, and analysis resources at the San Diego Supercomputer Center, the Texas Advanced Computing Center, the University of Chicago / Argonne National Laboratory, the National Center for Supercomputing Applications, Purdue University, Indiana University, Oak Ridge National Laboratory, the Pittsburgh Supercomputing Center, and the National Center for Atmospheric Research.
Today 100 Teraflop; tomorrow a petaflop; Indiana 20 teraflop today and doubling
From Researchto Education
Analysis and VisualizationPortal
Grid of Grids: Research Grid and Education Grid
NSF Large ITR and Teragrid Gateway
- Adaptive Response to Mesoscale weather events
- Supports Data exploration,Grid Workflow
Indiana University is focusing on two major areas:
Funded by the National Institutes of Health
CICC Combines Grid Computing with Chemical Informatics
Large Scale Computing Challenges
Science and Cyberinfrastructure
CICC is an NIH funded project to support chemical informatics needs of High Throughput Cancer Screening Centers. The NIH is creating a data deluge of publicly available data on potential new drugs.
Chemical Informatics is non-traditional area of high performance computing, but many new, challenging problems may be investigated.
OSCAR-mined molecular signatures can be clustered, filtered for toxicity, and docked onto larger proteins. These are classic “pleasingly parallel” tasks. Top-ranking docked molecules can be further examined for drug potential.
Chemical informatics text analysis programs can process 100,000’s of abstracts of online journal
articles to extract chemical signatures of potential drugs.
Big Red (and the TeraGrid) will also enable us to perform time consuming, multi-stepped Quantum Chemistry calculations on all of PubMed. Results go back to public databases that are freely accessible by the scientific community.
Indiana University Department of Chemistry, School of Informatics, and Pervasive Technology Laboratories
Computational Chemistry (Gamess, Jaguar etc.)
Job Submission and Management
IU Big Red
TeraGrid, Open Science Grid
Collaboration as in SakaiCICC Web Service Infrastructure
Simulation ServiceFORTRAN Code,
DB ServiceQueries, Clustering,Curation, etc.
PubChem, PDB,NCI, etc.