National Academies Press: OpenBook
Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
×

Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology

Report of a Workshop

Chemical Sciences Roundtable

Board on Chemical Sciences and Technology

Commission on Physical Sciences, Mathematics, and Applications

National Research Council

NATIONAL ACADEMY PRESS
Washington, D.C.

Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
×

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.

International Standard Book Number: 0-309-06577-1

Additional copies of this report are available from:
National Academy Press
2101 Constitution Avenue, NW Box 285 Washington, DC 20055 800-624-6242 202-334-3313 (in the Washington metropolitan area) http://www.nap.edu

Copyright 1999 by the National Academy of Sciences. All rights reserved.

Printed in the United States of America

Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
×

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

Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
×

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

Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
×

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

Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
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Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
×

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

Page viii Cite
Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
×

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

Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
×

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.

Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
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Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
×

Contents

 

 

Summary

 

1

1

 

The Accelerated Strategic Computing Initiative
Paul Messina (California Institute of Technology and Department of Energy)

 

8

2

 

Software Development for Computational Chemistry: Does Anything Remain to Be Done?
Peter R. Taylor (San Diego Supercomputer Center and University of California, San Diego)

 

20

3

 

Recent Advances in Computational Thermochemistry and Challenges for the Future
Larry A. Curtiss (Argonne-National Laboratory) and John A. Pople (Northwestern University)

 

26

Session 1
Panel Discussion

 

35

4

 

The Role of Computational Biology in the Genomics Revolution
Jeffrey Skolnick, Jacqueline Fetrow, Angel R. Ortiz, and Andrzej Kolinski (Scripps Research Institute)

 

44

5

 

Needs and New Directions in Computing for the Chemical Process Industries
W. David Smith, Jr. (E.I. DuPont)

 

62

6

 

Vision 2020: Computational Needs of the Chemical Industry
T.F. Edgar (University of Texas), D.A. Dixon (Pacific Northwest National Laboratory), and G.V. Reklaitis (Purdue University)

 

74

Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
×

Session 2
Panel Discussion

 

91

7

 

Collaboratory Life: Challenges of Interact-mediated Science for Chemists
Thomas A. Finholt (University of Michigan)

 

97

8

 

A Computer Science Perspective on Computing for the Chemical Sciences
Susan L. Graham (University of California, Berkeley)

 

109

9

 

Collaboratories: Building Electronic Scientific Communities
Raymond A. Bair (Pacific Northwest National Laboratory)

 

125

10

 

The World Wide Laboratory: Remote and Automated Access to Imaging Instrumentation
Bridget Carragher and Clinton S. Potter (University of Illinois at Urbana-Champaign)

 

141

11

 

The Wired Laboratory
David R. McLaughlin (Eastman Kodak Company)

 

154

Session 3
Panel Discussion

 

171

12

 

Chemical Data in the “Internet Age”
W. Gary Mallard (National Institute of Standards and Technology)

 

178

13

 

The Digital Library: An Integrated System for Scholarly Communication
Richard E. Lucier (University of California)

 

190

14

 

Electronic Journal Publishing at the American Chemical Society
Lorrin R. Garson (American Chemical Society)

 

199

Session 4
Panel Discussion

 

210

Appendixes

 

 

A

 

List of Workshop Participants

 

217

B

 

Origin of and Information on the Chemical Sciences Roundtable

 

220

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Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
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Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology

Suggested Citation:"Front Matter." National Research Council. 1999. Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology: Report of a Workshop. Washington, DC: The National Academies Press. doi: 10.17226/9591.
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The Chemical Sciences Roundtable provides a forum for discussing chemically related issues affecting government, industry and government. The goal is to strengthen the chemical sciences by foster communication among all the important stakeholders. At a recent Roundtable meeting, information technology was identified as an issue of increasing importance to all sectors of the chemical enterprise. This book is the result of a workshop convened to explore this topic.

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