Impact of advances in computing and communications technologies on chemical science and technology : report of a workshop

Impact of advances in computing and communications technologies on chemical science and technology report of a workshop

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Detalles Bibliográficos
Autor Corporativo: National Research Council (U.S.). Chemical Sciences Roundtable (-)
Formato: Libro electrónico
Idioma:Inglés
Publicado: Washington, D.C. : National Academy Press c1999.
Edición:1st ed
Colección:Compass series (Washington, D.C.)
Materias:
Chemistry > Data processing > Congresses.
Chemistry, Technical > Data processing > Congresses.
Communication in chemistry > Technological innovations > Congresses.
Ver en Biblioteca Universitat Ramon Llull:https://discovery.url.edu/permalink/34CSUC_URL/1im36ta/alma991009622076406719
Tabla de Contenidos:
  • 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.

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