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Exploring Chemical Structures using E-Science (ECSES)

Dive into the realm of chemical structures through ECSES, an innovative e-Science platform merging Combinatorial Chemistry and Grid architecture, offering a fresh vision for collaborative research. Discover the potential in parallel synthetic approaches, material screening, and data explosion. Unveil the ECSES objectives, migration into Comb-e-Chem, and the Globus framework's vital role. Witness the ECSES demo scenario, exploring optically active materials and propelling the design phase. The Globus Project's pivotal research in merging computing domains, core services, testbeds, and applications unfolds a new era in collaborative computing. Join the frontier with ECSES as it pioneers a deeper understanding of chemical structures through immersive technology.

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Exploring Chemical Structures using E-Science (ECSES)

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  1. Exploring Chemical Structures using E-Science(ECSES) Ken Meacham, IT Innovation Crystal Grid Workshop,13-17 Sept 2004

  2. Overview • Introduction • Combinatorial Chemistry • Comb-e-Chem • ECSES objectives • ECSES and Grid architecture • Globus • Web services • ECSES migration into Comb-e-Chem

  3. Combinatorial Chemistry • Parallel synthetic approach • create hundreds of materials • screen properties to find those that fit the bill • Typically requires several passes • find chemical structure of the best candidates • create new batches of similar materials for subsequent passes • Leads to explosive growth in: • volume of data generated • potential to exploit this data

  4. Comb-e-Chem VisionA Pervasive Grid-Based e-Science Environment Structure + Properties Knowledge + Prediction Structures DB Properties DB Simulation and calculation

  5. Chemistry: Specialist General users Computer Science: Implementation Research Comb-e-Chem Programme Proof of Concept Prototype Links to Computation Automation & Knowledge “ECSES” Dissemination Users Statistics: availability of modern techniques to Chemistry

  6. ECSES Objectives • Build an impressive e-Science demonstrator • for NeSc opening ceremony • for other early dissemination venues • Provide a proof-of-concept for Comb-e-Chem • prove that Comb-e-Chem can be built • proving ground for Comb-e-Chem requirements capture • Assess the use of Globus in Comb-e-Chem • Globus = leading Grid environment today • demo must be based on Globus

  7. ECSES Scope

  8. ECSES: A Proof of Concept Send sample material to NCS service Collaborate in e-Lab experiment and obtain structure Search materials database and predict properties using Grid computations Download full data on materials of interest

  9. ECSES Demo Scenario • Optically active materials design • application to sensor technology • needs high operating temperature • Researcher has found a candidate material • good optical properties, but • melting point is too low for operational use • Use e-Science structure-property queries • to find alternative candidate materials • to rank according to predicted melting points

  10. ECSES Demo Summary • Log into the X-Ray e-Laboratory • view experiment to determine crystal structure of new material • collaborate with crystallographers in lab (video conf.) • Search structures database (remote CCD) • retrieve structure from the experiment • find structurally similar compounds • compute predicted melting points • Visualise and inspect 2-3 top candidates • Design next combinatorial synthesis

  11. The Globus Project • Research • Combining parallel, multimedia, distributed, and collaborative computing • Globus Toolkit • The core services for grid-enabled applications • Testbeds • Multiple deployments to organisations for prototyping • Applications • Distributed projects, tele-immersion, etc.

  12. The Globus Architecture Applications Computation Collaboration Simulation Parameters Toolkit Condor-G Nimrod/G DUROC MPI globusrun Services HBM MDS Nexus GSI GASS GRAM Fabric Condor MPI UDP PBS TCP

  13. Authentication User • Private Key • Certificate • Grid ID Private key encodes a challenge string Server Decodes challenge with public key Mapfile Maps from Grid ID to Local ID CA Signs Users’ Certificates

  14. Globus Features / Issues • Authentication using Globus certificate • issued by Globus CA • poor sign-up process (basic checking of identity) • server “map file” for authentication of specific users • Scary execution model • allows user to upload (and run) any executable! • Has certain useful features • data staging (access to remote data by Globus-enabled programs) • Other problems • difficult (lengthy) to install, overweight • complex firewall configuration

  15. Compromise Globus / Web Services Approach • Globus used for • data staging • remote execution of melting point simulations • intermediate access to NCS lab “stepping stone” • Web services used for • access to NCS lab (from stepping stone) • pre-determined (restricted) services, e.g. • download x-ray images, and other raw data • send/receive messages to/from lab technician

  16. ECSES Architecture

  17. ECSES Network Config

  18. ECSES Architecture

  19. ECSES in Comb-e-Chem(original plans) • Plan to use ECSES as an initial test rig • extending Globus grid to include campus systems • Experiment by trying to extend ECSES • automatic transfer of experimental data to databases • adding multimedia to the experimental archive • greater range of property predictions • more sophisticated DOE for analysis service • Then isolate what works and re-implement • but this time using web services and not Globus

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