Excerpt

At its second meeting in December 1997, the Chemical Sciences Roundtable (CSR) identified the topic of information technology as an issue of increasing importance to all sectors of the chemical enterprise. As we rely increasingly on computers for obtaining, recording, communicating, and publishing the scientific data that enables progress in our discipline, it is correspondingly important that we consider the new and developing ways that this essential technology can be used effectively. At the same time, we must also consider the impact of the evolving technology on all sectors of our discipline and on the ways that these sectors interact.

To provide a forum for exploring this topic, an organizing committee was formed, and a workshop was planned for November 1998. The workshop, "The Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology," brought together research scientists and managers from government, industry, and academia to review and discuss the rapid changes in computer technology that are influencing activities in the chemical sciences.

Contents

• Chemical Sciences Roundtable
• Board on Chemical Sciences and Technology
• Commission on Physical Sciences, Mathematics, and Applications
• Preface
• Acknowledgment of Reviewers
• Summary
  • Whither Computing and Communications Technologies in Chemical Science and Technology?
  • Computational Modeling and Simulation in Chemical Science and Technology
  • Remote Collaboration and Instruments Online
  • Chemical Information Online
• 1. The Accelerated Strategic Computing Initiative
  • ASCI's Need for Advanced Simulation Capability
  • The Challenges Ahead
  • The ASCI Alliances
  • ASCI's Contributions to the Greater Science Community
  • Summary
  • Discussion
• 2. Software Development for Computational Chemistry: Does Anything Remain to Be Done?
  • Discussion
• 3. Recent Advances in Computational Thermochemistry and Challenges for the Future
  • Introduction
  • Current State of the Art in Computational Thermochemistry
  • Gaussian-N Theory
  • Future Outlook
  • Summary
  • Discussion
• Session 1: Panel Discussion
• 4. The Role of Computational Biology in the Genomics Revolution
  • Abstract
  • Introduction
  • Prediction of Protein Structure from Sequence
  • Structure to Function
  • Computational Requirements for Genome Scale Structure/Function Prediction
  • Outlook for the Future
  • Summary
  • Discussion
• 5. Needs and New Directions in Computing for the Chemical Process Industries
  • Background and Factors Driving the Chemical Industry
  • Process Simulation Needs of the CPI
  • An Overview of Current Simulation Programs
  • The European Cape Open Project
  • Process Control in the CPI
  • Conclusions
  • Discussion
• 6. Vision 2020: Computational Needs of the Chemical Industry
  • Introduction
  • Process Engineering in 2020
  • Computational Chemistry and Molecular Modeling
  • Process Control and Instrumentation
  • Process Operations
  • Present Status
  • Challenges
• Session 2: Panel Discussion
• 7. Collaboratory Life: Challenges of Internet-mediated Science for Chemists
  • Abstract
  • Collaboratory life: Challenges of Internet-Mediated Science for Chemists
  • Where Do We Come from?
  • What Are We?
  • Where Are We Going?
  • Conclusion
  • Acknowledgments
• 8. A Computer Science Perspective on Computing for the Chemical Sciences
  • Discussion
• 9. Collaboratories: Building Electronic Scientific Communities
  • Abstract
  • Introduction
  • Opportunities for Collaboratories
  • Examples of Collaboratories
  • Tools for Collaboration
  • Impacts of Collaboratories
  • The Promise of Collaboratories
  • Conclusion
  • Acknowledgments
  • Discussion
• 10. The World Wide Laboratory: Remote and Automated Access to Imaging Instrumentation
  • Introduction
  • WWL: Current Implementations for Service, Collaboration, and Education
  • Remote Instrumentation for Service, Collaboration, and Education: Lessons Learned
  • Remote Instrumentation for Scientific Research: Lessons Learned
  • Conclusions
  • Acknowledgments
  • Discussion
• 11. The Wired Laboratory
  • How Have Advances in Computing Technology Helped with Efficiency in the Analytical Chemistry Laboratory?
  • Examples From a Wired Laboratory
  • The Future
  • Summary
  • Contributors
  • Discussion
• Session 3: Panel Discussion
• 12. Chemical Data in the "Internet Age"
  • Introduction
  • Data Needs
  • Types of Data Resources
  • Problems in Providing Data
  • Data Resources Currently Available
  • User Demand for Data
  • What Is Needed
  • Discussion
• 13. The Digital Library: An Integrated System for Scholarly Communication
  • Crisis in Scholarly Communication
  • Solutions and Strategies
  • The California Digital Library
  • Alternative forms of Scholarly Communication
  • Conclusion
  • Discussion
• 14. Electronic Journal Publishing at the American Chemical Society
  • Growth of Scientific Literature
  • Financial Considerations
  • Chronology of ACS Electronic Journal Development
  • What Customers Want in Electronic Journals
  • The Advent of Electronic Publishing
  • Transformation from Print to Electronic Publishing
  • Discussion
• Session 4: Panel Discussion
• Appendixes
  • A List of Workshop Participants
  • B Origin of and Information on the Chemical Sciences Roundtable

Support for this project was provided by the National Science Foundation under Grant No. CHE-9630106, the National Institutes of Health under Contract No. N01-OD-4-2139, and the U.S. Department of Energy under Grant No. DE-FG02-95ER14556.

Any opinions, findings, conclusions, or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation, the National Institutes of Health, or the U.S. Department of Energy.

NOTICE: The project that is the subject of this report was approved by the Governing Board of the National Research Council, whose members are drawn from the councils of the National Academy of Sciences, the National Academy of Engineering, and the Institute of Medicine. The members of the workshop organizing committee responsible for the report were chosen for their special competences and with regard for appropriate balance.