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20240329122006.0 |
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151010s1999 dcu o 000 0 eng d |
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|a EBLCP
|b eng
|e pn
|c EBLCP
|d OCLCQ
|d MERUC
|d OCLCQ
|d ZCU
|d UUM
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|a 9780309597074
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|a 0309597072
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|b BV044107371
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|a (OCoLC)923265431
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|a QD39.3.E46.I47 1999eb
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|a 542.85
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|a UAMI
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|a Staff, National Research Council.
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|a Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology :
|b Report of a Workshop.
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| 260 |
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|a Washington :
|b National Academies Press,
|c 1999.
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| 300 |
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|a 1 online resource (236 pages)
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| 336 |
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|a text
|b txt
|2 rdacontent
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| 337 |
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|a computer
|b c
|2 rdamedia
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|a online resource
|b cr
|2 rdacarrier
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|a Print version record.
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|a 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?
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|a 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
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|a 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
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| 505 |
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|a 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
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| 505 |
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|a 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
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| 500 |
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|a ""Process control and instrumentation""
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| 590 |
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|a ProQuest Ebook Central
|b Ebook Central Academic Complete
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| 650 |
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0 |
|a Chemistry
|x Data processing
|v Congresses.
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| 650 |
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|a Chemistry, Technical
|x Data processing
|v Congresses.
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| 650 |
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|a Communication in chemistry
|x Technological innovations
|v Congresses.
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| 650 |
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|a Chimio-informatique
|v Congrès.
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| 650 |
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6 |
|a Chimie industrielle
|x Informatique
|v Congrès.
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| 650 |
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6 |
|a Communication en chimie
|x Innovations
|v Congrès.
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| 650 |
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7 |
|a Chemistry
|x Data processing
|2 fast
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| 650 |
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7 |
|a Chemistry, Technical
|x Data processing
|2 fast
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| 655 |
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|a Conference papers and proceedings
|2 fast
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| 776 |
0 |
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|i Print version:
|a Staff, National Research Council.
|t Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology : Report of a Workshop.
|d Washington : National Academies Press, ©1900
|z 9780309065771
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| 856 |
4 |
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|u https://ebookcentral.uam.elogim.com/lib/uam-ebooks/detail.action?docID=3376666
|z Texto completo
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| 938 |
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|a EBL - Ebook Library
|b EBLB
|n EBL3376666
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| 994 |
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|a 92
|b IZTAP
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