NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Discovery Environments Susan L. Graham Chief Computer Scientist Peter R. Taylor Chief Applications Scientist NPACI Site Visit July 21-22, 1999

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Four Presentations Alpha Project Overview (Peter Taylor) Bioinformatics Infrastructure for Large-Scale Analyses (Russ Altman) Scalable Visualization Toolkit for Bays to Brains (Art Olson) Thrust Overview (Susan Graham)

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Building Infrastructure Via Application/technology interaction (“push/pull”) Integrating computer science developments into applications to enable new science Thrust areas as organizing principle Technology thrusts (Graham): Metasystems, Programming Tools and Environments, Data- intensive Computing, Interaction Environments Applications thrusts (Taylor): Molecular Science, Neuroscience, Earth Systems Science, Engineering

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Infrastructure Is Built by Putting the pieces together: Combining these project activities into larger projects Ensuring that these larger projects have adequate funding Setting an aggressive schedule of deliverables Alpha projects Selected by scientific impact, need for capability computing, creation of a discovery environment

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Bioinformatics Infrastructure for Large-Scale Analyses Leaders: Altman (Stanford), Moore (UCSD) Integrate data from multiple molecular structure databases Provide user interface and transparent computational engine for structure analysis, sequencing, etc. Molecular science data collections (PDB, genome database...), SRB and MCAT, MIX, Legion, AppLeS, molecular comparison algorithms, visualization

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Protein Folding in a Distributed Computing Environment Leaders: Grimshaw (U Virginia), Brooks (TSRI), Pailthorpe (UCSD) Large-scale molecular dynamics simulations using CHARMM and AMBER under Legion Provide metacomputing support to run protein folding simulations on multiple, loosely coupled platforms, with visualization support Deployment of Legion-MPI and visualization tools, CHARMM and AMBER

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Telescience for Advanced Tomography Applications Leaders: Ellisman (UCSD), Kesselman (USC) Integrated environment for Web-based remote imaging, distributed computing, and distributed databases Provide all tools for biological telemicroscopy--remote control, distributed computing for data refinement, visualization, and federation of databases Telemicroscopy, Globus, AppLeS, NWS, data handling, visualization, federating brain data

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Multi-Component Models for Energy and the Environment Leaders: Saltz (U Maryland), Wheeler (U Texas) Coupled model for contaminant flow through the ecosystem Integrated computational and data models for multi-scale, multi-resolution, coupled surface/subsurface modeling Globus, KeLP, MetaChaos, ADR, surface and ground water models

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Scalable Visualization Toolkits for Brains to Bays Leaders: Olson (TSRI), Pailthorpe (UCSD) Rendering, visualizing, and interacting with large data sets Provide toolkits for volume and time-dependent data visualization, allowing collaboration and the production of educational materials MPIRE, VisualEyes, Déjà Vu, ICE, SRB, Legion, brain databases, coupled ocean/atmosphere modeling

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Alpha Projects: Next Stage in Building Infrastructure Catalyze new science and new use of our resources Involves a strong focus on the elements of the NPACI plan Aggressive schedules and concrete deliverables Two examples presented in detail by next speakers