Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology : Report of a Workshop.

Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Staff, National Research Council
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Washington : National Academies Press, 1999.
Temas:
Chemistry > Data processing > Congresses.
Chemistry, Technical > Data processing > Congresses.
Communication in chemistry > Technological innovations > Congresses.
Chimio-informatique > Congrès.
Chimie industrielle > Informatique > Congrès.
Communication en chimie > Innovations > Congrès.
Chemistry > Data processing
Chemistry, Technical > Data processing
Conference papers and proceedings
Acceso en línea:Texto completo
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 DevelopmentsSimulation 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
  • INTRODUCTIONCURRENT 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 FunctionProteins 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 FUTURESUMMARY
  • 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

Ejemplares similares