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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
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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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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
Representative terms from entire chapter:
discussion breakout
