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c Workshop Agenda Agenda Workshop on Information and Communications Challenges for the Chemical Sciences in the 21st Century National Academy of Sciences 2101 Constitution Avenue, NW Washington, DC THURSDAY. OCTOBER 31. 2002 7:30 Breakfast SESSION 1. OVERVIEW AND IMPACT 8:00 Introductory remarks by organizers Background of project DOUGLAS I. R\BER, National Research Council RONALD BRESLOW, MATTHEW V. TIRRELL, Co-Chairs, Steering Com- mittee on Challenges for the Chemical Sciences in the 21st Century RICHARD C. ALKIRE, MARK A. R\TNER, Co-Chairs, Information & Communications Workshop Committee NAMES R. HEATH, University of California, Los Angeles The Current State of the Art in Nanoscale and Molecular Information Technologies DISCUSSION THOM H. DUNNING, fR., Oak Ridge National Laboratory and Univer- sity of Tennessee Information & Communication Technologies and Chemical Science Technology 8:20 8:50 9:10 67

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68 9:40 DISCUSSION 10:00 BREAK 1 0:30 JUAN ,1. DE PABLO, University of Wisconsin, Madison The Evolution of Structure Modeling 1 1:00 DISCUSSION 1 1 :20 CHARLES H. BENNETT, IBM Research Quantum Information 1 1:50 DISCUSSION 12:10 LUNCH SESSION 2. DATA AND INFORMATICS 1:30 2:00 2:20 2:50 3:10 4:15 4:30 5:30 6:00 APPENDIX C CHRISTODOULOS A. FLOUDAS, Princeton University Systems Approaches in Bioinformatics and Computational Genomics DISCUSSION ANNE M. CHAKA, National Institute of Standards and Technology How Scientific Computing, Knowledge Management, and Databases Can Enable Advances and New Insights in Chemical Technology DISCUSSION BREAKOUT SESSION: DISCOVERY What major discoveries or advances related to information and communications have been made in the chemical sciences during the last several decades? BREAK Reports from breakout sessions and discussion RECEPTION BANQUET Speaker: LARRY L. SMARR, University of California, San Diego FRIDAY, NOVEMBER 1, 2002 7:30 BREAKFAST SESSION 3. SIMULATIONS AND MODELING (PART 1) 8:00 DENNIS I. UNDERWOOD, Bristol-Myers Squibb Company Drug Discovery, a Game of 20 Questions 8:30 DISCUSSION 8:50 GEORGE C. SCHATZ, Northwestern University Simulation in Materials Science DISCUSSION 9:20

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APPENDIX C 69 9:40 BREAKOUT SESSION: INTERFACES What are the major computing-related discoveries and challenges at the interfaces between chemistry/chemical engineering and other disciplines, including biology, environmental science, information science, materials science, and physics? 10:45 BREAK 11:00 Reports from breakout sessions and discussions 1 2:00 LUNCH SESSION 4. SIMULATIONS AND MODELING (PART 2) 1 :00 ELLEN B. STECHEE, Ford Motor Company 1:30 1:50 2:20 2:40 3:45 4:00 5:00 Modeling and Simulation as a Design Tool DISCUSSION LINDA R. PETZOLD, University of California, Santa Barbara The Coming Age of Computational Sciences DISCUSSION BREAKOUT SESSION: CHALLENGES What are the information and communications grand challenges in the chemical sciences and engineering BREAK Reports from breakout sessions and discussion ADJOURN FOR DAY SATURDAY, NOVEMBER 2, 2002 7:30 BREAKFAST SESSION 5. ACCESSIBILITY, STANDARDIZATION, 8:00 DIMITRIOS MAROUDAS, University of Massachusetts, Amherst 8:30 8:50 9:20 9:40 AND INTEGRATION Multiscale Modeling DISCUSSION RICHARD FRIESNER, Columbia University Modeling of Complex Chemical Systems Relevant to Biology and Materials Science: Problems and Prospects DISCUSSION BREAKOUT SESSION: INFRASTRUCTURE What are the two issues at the intersection of computing and the chemical sciences for which there are structural challenges and opportunities in teaching, research, equipment, codes and soft- ware, facilities, and personnel?

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70 APPENDIX C 10:45 BREAK 11:00 Reports from breakout sessions (and discussion) 12:00 Wrap-up and closing remarks RICHARD C. AEKIRE, MARK A. RATHER, Co-Chairs, Information and Communications Workshop Committee ADJOURN