EXECUTIVE SUMMARY

Molecular modeling is the computation and representation (mathematically or graphically visually) of the positions and orbital of atoms in arbitrary nanostructures. In other words, molecular modeling lets one see how atoms and molecules interact through computer-generated charts, graphs, and images.

Molecular modeling has been a staple of pharmaceutical research for more than two decades, but the growth in nanoscience and technology as an industrial force has highlighted the uses to which modeling can be put for nanotechnology. The technology has important applications in nanoscale R&D in the pharmaceutical industry, the chemical industry, aerospace and defense, electronics and manufacturing. Indeed, any industry utilizing nanotechnologies could potentially benefit from nanoscale modeling.

Though the global market for molecular modeling in general is in excess of $2 billion annually, modeling for nanotechnology is, as yet, only a fragment of that market. The total market for molecular modeling for nanotechnology today is $30-40 million, but could potentially reach $60-70 million within five years.

TABLE OF CONTENTS

1. INTRODUCTION AND OVERVIEW
    1.1. Modeling at the Nanoscale
    1.2. Types of Molecular Modeling Software

2. SCIENCE OF SIMULATION
    2.1. Electronic Structures, Thermochemistry and Kinetics
    2.2. Molecular Simulations and Mesoscale Methods
    2.3. Information Technologies
    2.4. Computer Graphics
    2.5. QSAR/QSPR

3. CORE TECHNOLOGIES
    3.1. Molecular Graphics
    3.2. Atomistic Simulation
    3.3. Quantum Mechanics
    3.4. First Principles Methods
    3.5. Semi-Empirical Methods
    3.6. Mesoscale Modeling
    3.7. Nanoscale Modeling

4. APPLICATIONS FOR MATERIALS MODELING
    4.1. Catalysis, Separations, and Reactions Modeling
    4.2. Applications of Crystallization and Additives Modeling
    4.3. Applications of Formulations and Mixtures
    4.4. Applications of Polymers and Colloids Modeling
    4.5. Applications of Materials Characterization and Design
    4.6 Applications of Solid State and Surface Chemistry Modeling

5. APPLICATION AREAS
    5.1. Aerospace Industry
    5.2. Agrochemicals Industry
    5.3. Automotive Industry
    5.4. Ceramics and Glass Industry
    5.5. Electronics Industry
    5.6. Chemicals
    5.7. Metals Industry
    5.8. Pharmaceuticals Industry
    5.9. Plastics and Rubber Industry

6. MARKETS

7. MOLECULAR MODELING MARKETS AND OUTLOOK
    7.2. Key Sectors Impacted by Molecular Modeling
        7.2.1. Chemicals
        7.2.2. Pharmaceuticals and Life Sciences
        7.2.3. Defense and Aerospace
        7.2.4. Manufacturing
        7.2.5. Electronics
    7.3. Total Market Outlook, 2003-2008

8. INTERNATIONAL TRENDS, ISSUES AND COMPARISONS
    8.1. Key European Government Activities
        8.1.1. France
            8.1.1.1. CNRS (Centre National de la Recherche Scientifique)
        8.1.2. French Petroleum Institute (Institut Francais du Petrole)
    8.2. United Kingdom
        8.2.1. Daresbury Laboratory, Computational Science and Engineering
    8.3. Japan
        8.3.1. Platform for Developing High Function Materials ("Doi Project")
        8.3.2. Institute for Molecular Science
        8.3.3. Institute for Solid State Physics
    8.4. United States
        8.4.1. National Institute of Standards and Technology,
                    Center for Theoretical and Computational Materials Science (CTMS)
        8.4.2. Department of Defense High Performance Computing Modernization Program
                     (HPCMP)
        8.4.3. Air Force Aeronautical Systems Center
        8.4.4. NASA, Ames Research Center

9. ACTIVITIES OF MAJOR MOLECULAR MODELING SOFTWARE COMPANIES
    9.1. Accelrys
    9.2. AngstroVision
    9.3. Celestry
    9.4. Cambridgesoft
    9.5. Cray
    9.6. Hypercube
    9.7. Kelvin Nanotechnology
    9.8. Nanomechanics
    9.9. Nanomix
    9.10. NanoTitan
    9.11. New River Kinematics
    9.12. Tripos
    9.13. WaveFunction
    9.14. Zyvex

10. ACTIVITIES OF REPRESENTATIVE USERS/CUSTOMERS
    10.1. EUROPE
        10.1.1. Aventis (formerly Rhone-Poulenc)
    10.2. BASF
        10.2.1.Bayer
        10.2.2.DaimlerChrysler
        10.2.3.IBM Zurich Research Laboratory
        10.2.4.L'Oreal
        10.2.5.TotalFinaElf
        10.2.6. Unilever
    10.3. JAPAN
        10.3.1. Asahi Chemical Industry Company
        10.3.2. Fujitsu
        10.3.3. Mitsubishi Chemical Corp
        10.3.4. NEC
        10.3.5. Toshiba
        10.3.6. Toyota
    10.4. UNITED STATES
        10.4.1. 3M
        10.4.2. Air Products and Chemicals
        10.4.3. Chevron Corp
        10.4.4. Dow Chemical
        10.4.5. Motorola
        10.4.6. Rohm and Haas

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