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Suggested Citation:"Appendix C: Workshop Agenda." National Research Council. 2003. Information and Communications: Challenges for the Chemical Sciences in the 21st Century. Washington, DC: The National Academies Press. doi: 10.17226/10831.
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Page 67
Suggested Citation:"Appendix C: Workshop Agenda." National Research Council. 2003. Information and Communications: Challenges for the Chemical Sciences in the 21st Century. Washington, DC: The National Academies Press. doi: 10.17226/10831.
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Page 68
Suggested Citation:"Appendix C: Workshop Agenda." National Research Council. 2003. Information and Communications: Challenges for the Chemical Sciences in the 21st Century. Washington, DC: The National Academies Press. doi: 10.17226/10831.
×
Page 69
Suggested Citation:"Appendix C: Workshop Agenda." National Research Council. 2003. Information and Communications: Challenges for the Chemical Sciences in the 21st Century. Washington, DC: The National Academies Press. doi: 10.17226/10831.
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Page 70

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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

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

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?

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

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Since publication of the National Research Council (NRC) reports on chemistry in 1985 and chemical engineering in 1988,1,2 dramatic advances in information technology (IT) have totally changed these communities. During this period, the chemical enterprise and information technology have enjoyed both a remarkably productive and mutually supportive set of advances. These synergies sparked unprecedented growth in the capability and productivity of both fields including the definition of entirely new areas of the chemical enterprise. The chemical enterprise provided information technology with device fabrication processes, new materials, data, models, methods, and (most importantly) people. In turn, information technology provided chemical science and technology with truly remarkable and revolutionary resources for computations, communications, and data management. Indeed, computation has become the strong third component of the chemical science research and development effort, joining experiment and theory. Sustained mutual growth and interdependence of the chemical and information communities should take account of several unique aspects of the chemical sciences. These include extensive and complex databases that characterize the chemical disciplines; the importance of multiscale simulations that range from molecules to technological processes; the global economic impact of the chemical industry; and the industry's major influence on the nation's health, environment, security, and economic well-being. In planning the future of the chemical sciences and technology, it is crucial to recognize the benefits already derived from advances in information technology as well as to point the way to future benefits that will be derived.

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