Activities of the COST D37 GridChem Computational Chemistry Workflow Group EGEE'07 Conference Budapest 01.10.2007 Thomas Steinke Zuse Institute Berlin (ZIB) <www.zib.de>
[email protected] Partners in the CCWF Working Group København • Thomas Steinke, Tim Clark (DE) Cambridge • • Berlin Hans-Peter Lüthi, Martin Brändle (CH) • London Peter Murray-Rust, Henry Rzepa (UK) Antonio Márquez (ES) • Erlangen Kurt Mikkelsen (DK) Zürich • • Manno - CSCS (Manno, CH) - ZIB (Berlin, DE) • Sevilla 2 “Traditional” Workflow in Comppyutational Chemistry WkflWorkflows h ave a l ong t tditiithCCdradition in the CC domai n. start kldb(knowledge base (DB search) automated/manually edited molecular structures molecular simulations method / program A method / program B … properties primary vi suali zati on / qualit y cont rol analysis / archival / DB storage new insights? 3 Databases: Computational protocol (T. Clark, 1998) Complete protocol runs automatically with less than 0.5% failure rate. Cleanup 2D → 3D conversion VAMP optimization Calculate properties ~3,000 compounds per processor day (3 GHz Xeon) Enhanced 3D-Databases: A Fully Electrostatic Database of AM1-Optimized Structures B. Beck, A. Horn, J. E. Carpenter, and T. Clark, J.Chem. Inf. Comput.Sci. 1998, 38, 1214-1217. source: Tim Clark, Uni Erlangen 4 Distributed Computing Environment in the 90 ’s QM packages 5 Distributed Computing Environment in the 90 ’s Example: UniChem distributed environment for quantum-chemical simulations Cray Research Inc. 1991-(2004) 6 CCWF Chemical Illustrator Applications Molecular design of functionalised enzynes Hans-Peter Lüthi, Martin Brändle, Zürich Peter Murray-Rust, Cambridge; Henry Rzepa, London Quantum chemical based QSAR/QSPR Tim Clark, Erlangen; Jon Essex , Southampton High-order dynamic and static electrostatic molecular properties Kurt Mikkelsen, Copenhagen Computational heterogeneous catalysis Antonio M.