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.

Format:

Book

Contributor:

National Research Council (U.S.). Chemical Sciences Roundtable.

Series:

Compass series (Washington, D.C.)

The compass series

Language:

English

Subjects (All):

Chemistry--Data processing--Congresses.

Chemistry.

Chemistry, Technical--Data processing--Congresses.

Chemistry, Technical.

Communication in chemistry--Technological innovations--Congresses.

Communication in chemistry.

Physical Description:

1 online resource (235 p.)

Edition:

1st ed.

Place of Publication:

Washington, D.C. : National Academy Press, c1999.

Language Note:

English

Summary:

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.

Contents:

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?

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

Session 1 Panel Discussion

4 The Role of Computational Biology in the Genomics Revolution

ABSTRACT

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

Literature Cited

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

6 Vision 2020: Computational Needs of the Chemical Industry

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

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

9 Collaboratories: Building Electronic Scientific Communities

OPPORTUNITIES FOR COLLABORATORIES

EXAMPLES OF COLLABORATORIES

TOOLS FOR COLLABORATION

Electronic Laboratory Notebooks

Real-Time Interactions.

IMPACTS OF COLLABORATORIES

THE PROMISE OF COLLABORATORIES

10 The World Wide Laboratory: Remote and Automated Access to Imaging Instrumentation

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

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

CONTRIBUTORS

Session 3 Panel Discussion

12 Chemical Data in the "Internet Age

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

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

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

Session 4 Panel Discussion

Appendixes

Appendix A List of Workshop Participants

Staff

Appendix B Origin of and Information on the Chemical Sciences Roundtable.

Notes:

Papers from a workshop held Nov. 1-2, 1998, in Washington, D.C.

Includes bibliographical references.

ISBN:

0-309-18402-9

1-280-21033-8

9786610210336

0-309-59707-2

0-585-13601-7

OCLC:

43476870