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.