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

Report of a Workshop

Publisher: National Academies Press
ISBN: 9780309065771
eISBN Pdf: 9780309597074
eISBN Epub: 9780309184021
Place of publication: United States
Year of digital publication: 1999
Month: August
Pages: 236
DDC: 510
Language: English

Caption

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.

Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology
Copyright
Preface
Acknowledgment of Reviewers
Contents
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
  - Where Are We Now?
  - Accelerating Technology Developments
  - Simulation Development Environment
- THE CHALLENGES AHEAD
  - Archival Storage Systems and Data Management
  - Input/Output
  - Networks
  - Data Analysis and Visualization
  - Scientific Simulation Software
  - Computer Systems Software
- 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
    - Description of Ab Initio Protein Folding Methodology
    - Validation on Proteins of Known Structure
    - Blind Predictions
  - STRUCTURE TO FUNCTION
    - Limitations of Sequence-based Methods
    - Similarity of Global Tertiary Structure Does Not Always Imply Similarity of Function
    - Proteins with Similar Function Conserve the Local Structure Around the Active Site, Even If the Glob ...
    - Development of a Three-dimensional Library of Functional Motifs
    - Representative Case: The Glutaredoxin/Thioredoxin Family
      - Overview
      - Ability of the FFF to Identify the Active Site in Experimentally Determined Structures
      - Application of the FFF to Predicted Structures
      - Screening of Entire Genomes
  - COMPUTATIONAL REQUIREMENTS FOR GENOME SCALE STRUCTURE/FUNCTION PREDICTION
  - OUTLOOK FOR THE FUTURE
  - SUMMARY
  - Literature Cited
  - 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 Measurement and Control Workshop
    - Chemical 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?
    - The Collaboratory Concept
    - Chemistry on the Internet
      - The Value of Collaboratories
      - Free Flow of Information
      - Participatory Education
  - 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
    - Electronic Laboratory Notebooks
    - Real-Time Interactions
  - 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 Access to TEM
    - Remote Access to MRI
    - Chickscope: A K-12 Education Project Using Remote MRI
  - REMOTE INSTRUMENTATION FOR SERVICE, COLLABORATION, AND EDUCATION: LESSONS LEARNED
    - User Interface
    - Modes of Collaboration
    - WWL: Current Implementations for Research
    - Automated/Intelligent Control for Scientific Research
  - 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
    - Quantum—Model of an Integrated Spectroscopy Information System
    - Walk-up Spectroscopy Laboratory—Instruments Online
    - Electronic Information and Knowledge Management
    - WIMS—Web-based Information Management System
    - The Electronic Laboratory Notebook
  - THE FUTURE
    - Information Management
    - Data Analysis and Instrumentation
  - 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
    - Beilstein Database
    - DIPPR Project
    - The NIST Chemistry WebBook
  - 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
- Appendix A List of Workshop Participants
  - Staff
- Appendix B Origin of and Information on the Chemical Sciences Roundtable