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.



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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.

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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

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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

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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

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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

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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

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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     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

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

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