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.
The National Academy of Sciences is a private, nonprofit, self-perpetuating society of distinguished scholars engaged in scientific and engineering research, dedicated to the furtherance of science and technology and to their use for the general welfare. Upon the authority of the charter granted to it by the Congress in 1863, the Academy has a mandate that requires it to advise the federal government on scientific and technical matters. Dr. Bruce Alberts is president of the National Academy of Sciences.
The National Academy of Engineering was established in 1964, under the charter of the National Academy of Sciences, as a parallel organization of outstanding engineers. It is autonomous in its administration and in the selection of its members, sharing with the National Academy of Sciences the responsibility for advising the federal government. The National Academy of Engineering also sponsors engineering programs aimed at meeting national needs, encourages education and research, and recognizes the superior achievements of engineers. Dr. William A. Wulf is president of the National Academy of Engineering.
The Institute of Medicine was established in 1970 by the National Academy of Sciences to secure the services of eminent members of appropriate professions in the examination of policy matters pertaining to the health of the public. The Institute acts under the responsibility given to the National Academy of Sciences by its congressional charter to be an adviser to the federal government and, upon its own initiative, to identify issues of medical care, research, and education. Dr. Kenneth I. Shine is president of the Institute of Medicine.
The National Research Council was organized by the National Academy of Sciences in 1916 to associate the broad community of science and technology with the Academy's purposes of furthering knowledge and advising the federal government. Functioning in accordance with general policies determined by the Academy, the Council has become the principal operating agency of both the National Academy of Sciences and the National Academy of Engineering in providing services to the government, the public, and the scientific and engineering communities. The Council is administered jointly by both Academies and the Institute of Medicine. Dr. Bruce Alberts and Dr. William A. Wulf are chairman and vice chairman, respectively, of the National Research Council.
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.
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CHEMICAL SCIENCES ROUNDTABLE
RICHARD C. ALKIRE,
University of Illinois at Urbana-Champaign,
Chair
THOM H. DUNNING, JR.,
Pacific Northwest National Laboratory,
Vice Chair
PAVL S. ANDERSON,
DuPont Pharmaceuticals
ALEXIS T. BELL,
University of California, Berkeley
DARYLE H. BUSCH,
University of Kansas
MARCETTA Y. DARENSBOURG,
Texas A&M University
THOMAS F. EDGAR,
University of Texas, Austin
RICHARD GROSS,
The Dow Chemical Company
L. LOUIS HEGEDUS,
Elf Atochem North America, Inc.
ANDREW KALDOR,
Exxon R&D Laboratories
ROBERT L. LICHTER,
The Camille & Henry Dreyfus Foundation, Inc.
ROBERT S. MARIANELLI,
Office of Science and Technology Policy
JOE J. MAYHEW,
Chemical Manufacturers Association
WILLIAM S. MILLMAN,
U.S. Department of Energy
KAREN MORSE,
Western Washington University
NORINE E. NOONAN,
U.S. Environmental Protection Agency
JANET G. OSTERYOUNG,
National Science Foundation
GARY W. POEHLEIN,
National Science Foundation
MICHAEL E. ROGERS,
National Institute of General Medical Sciences
HRATCH G. SEMERJIAN,
National Institute of Standards and Technology
KATHLEEN C. TAYLOR,
General Motors Corp.
MARION C. THURNAUER,
Argonne National Laboratory
MATTHEW V. TIRRELL,
University of Minnesota
DIANE A. TRAINOR,
Zeneca Pharmaceuticals
FRANCIS A. VIA,
General Electric Company
ISIAH M. WARNER,
Louisiana State University
PATRICK H. WINDHAM,
Windham Consulting, Atherton, California
Staff
DOUGLAS J. RABER, Director,
Board on Chemical Sciences and Technology
DAVID A. GRANNIS, Research Assistant
RUTH MCDIARMID, Senior Program Officer
SYBIL A. PAIGE, Administrative Associate
BOARD ON CHEMICAL SCIENCES AND TECHNOLOGY
JOHN L. ANDERSON,
Carnegie Mellon University,
Co-chair
LARRY OVERMAN,
University of California, Irvine,
Co-chair
GREGORY R. CHOPPIN,
Florida State University
BARBARA J. GARRISON,
Pennsylvania State University
ALICE P. GAST,
Stanford University
LOUIS C. GLASGOW,
E.I. du Pont de Nemours & Company
JOSEPH G. GORDON II,
IBM
ROBERT H. GRUBBS,
California Institute of Technology
KEITH E. GUBBINS,
North Carolina State University
JIRI JONAS,
University of Illinois at Urbana-Champaign
GEORGE E. KELLER,
Union Carbide Corporation
RICHARD A. LERNER,
Scripps Research Institute
GREGORY A. PETSKO,
Brandeis University
WAYNE H. PITCHER, JR.,
Genencor Corporation
KENNETH N. RAYMOND,
University of California, Berkeley
PAUL J. REIDER,
Merck Research Laboratories
MARTIN B. SHERWIN,
ChemVen Group, Inc.
CHRISTINE SCHEID SLOANE,
General Motors Research Laboratories
PETER J. STANG,
University of Utah
WILLIAM J. WARD III,
General Electric Company
JOHN T. YATES, JR.,
University of Pittsburgh
Staff
DOUGLAS J. RABER, Director
DAVID A. GRANNIS, Research Assistant
MARIA P. JONES, Senior Project Assistant
RUTH MCDIARMID, Senior Staff Officer
CHRISTOPHER K. MURPHY, Program Officer
SYBIL A. PAIGE, Administrative Associate
COMMISSION ON PHYSICAL SCIENCES, MATHEMATICS, AND APPLICATIONS
PETER M. BANKS,
ERIM International, Inc.,
Co-chair
W. CARL LINEBERGER,
University of Colorado,
Co-chair
WILLIAM BROWDER,
Princeton University
LAWRENCE D. BROWN,
University of Pennsylvania
MARSHALL H. COHEN,
California Institute of Technology
RONALD G. DOUGLAS,
Texas A&M University
JOHN E. ESTES,
University of California, Santa Barbara
JERRY P. GOLLUB,
Haverford College
MARTHA P. HAYNES,
Cornell University
JOHN HENNESSY,
Stanford University
CAROL M. JANTZEN,
Westinghouse Savannah River Company
PAUL G. KAMINSKI,
Technovation, Inc.
KENNETH H. KELLER,
University of Minnesota
MARGARET G. KIVELSON,
University of California, Los Angeles
DANIEL KLEPPNER,
Massachusetts Institute of Technology
JOHN KREICK,
Sanders, a Lockheed Martin Company
MARSHA I. LESTER,
University of Pennsylvania
M. ELISABETH PATE-CORNELL,
Stanford University
NICHOLAS P. SAMIOS,
Brookhaven National Laboratory
CHANG-LIN TIEN,
University of California, Berkeley
NORMAN METZGER, Executive Director
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Preface
The Chemical Sciences Roundtable (CSR) was established in 1997 by the National Research Council (NRC). It provides a science-oriented, apolitical forum for leaders in the chemical sciences to discuss chemically related issues affecting government, industry, and universities. Organized by the NRC's Board on Chemical Sciences and Technology, the CSR aims to strengthen the chemical sciences by fostering communication among the people and organizations—spanning industry, government, universities, and professional associations—involved with the chemical enterprise. The CSR does this primarily by organizing workshops that address issues in chemical science and technology that require national attention.
At its second meeting in December 1997, the 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.
The papers in this volume are the authors' own versions of their presentations, and the discussion comments were taken from a transcript of the workshop. The workshop did not attempt to establish any conclusions or recommendations about needs and future directions, focusing instead on individual problems and challenges identified by the speakers. By providing an opportunity for leaders in each of the areas to share their experience and vision, we intended that the other workshop participants—as well as readers of this proceedings volume—would be able to identify new and useful ways of using the
tremendous power of computing and information technology in their own endeavors. We believe that the workshop was successful in meeting this goal.
WORKSHOP ORGANIZING COMMITEE
THOM H. DUNNING, JR., CHAIR
ALLEN J BARD
THOMAS F. EDGAR
JEAN H. FUTRELL
RICHARD M. GROSS
BEVERLY K. HARTLINE
ROBERT L. LICHTER
THOMAS A. MANUEL
ROBERT S. MARIANELLI
JANET G. OSTERYOUNG
MICHAEL E. ROGERS
Ackowledgement of Reviews
This report has been reviewed by individuals chosen for their diverse perspectives and technical expertise, in accordance with procedures approved by the National Research Council's (NRC's) Report Review Committee. The purpose of this independent review is to provide candid and critical comments that will assist the authors and the NRC in making the published report as sound as possible and to ensure that the report meets institutional standards for objectivity, evidence, and reponsiveness to the study charge. The contents of the review comments and draft manuscript remain confidential to protect the integrity of the deliberate process. We wish to thank the following individuals for their participations in the review of this report:
Judith Hempel, University of California, San Francisco
Margaret G. Kivelson, University of Californa, Los Angeles
David McLaughlin, Kodak Research Laboratories
L. Eugene McNeese, Oak Ridge National Laboratory, and
Stanley I. Sandler, University of Delaware.
Although the individuals listed above have provided many constructive comments and suggestions, responsibility for the final content of this report rests solely with the authoring group and the NRC.
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Contents
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The Accelerated Strategic Computing Initiative |
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Software Development for Computational Chemistry: Does Anything Remain to Be Done? |
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Recent Advances in Computational Thermochemistry and Challenges for the Future |
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The Role of Computational Biology in the Genomics Revolution |
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Needs and New Directions in Computing for the Chemical Process Industries |
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Vision 2020: Computational Needs of the Chemical Industry |
Collaboratory Life: Challenges of Interact-mediated Science for Chemists |
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A Computer Science Perspective on Computing for the Chemical Sciences |
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Collaboratories: Building Electronic Scientific Communities |
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The World Wide Laboratory: Remote and Automated Access to Imaging Instrumentation |
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The Wired Laboratory |
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Chemical Data in the “Internet Age” |
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The Digital Library: An Integrated System for Scholarly Communication |
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Electronic Journal Publishing at the American Chemical Society |
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Origin of and Information on the Chemical Sciences Roundtable |
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