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Methodologies and Applications for Chemoinformatics and Chemical Engineering

Book Description

In recent years, significant advances have been made in the development of chemistry and computer science integration into the fields of biomedical and chemical engineering, applying quantum principles to practical, macro-world science. Methodologies and Applications for Chemoinformatics and Chemical Engineering brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. This book is essential amongst chemists, engineers, and researchers in providing mutual communication between academics and industry professionals around the world.

Table of Contents

  1. Cover
  2. Title Page
  3. Copyright Page
  4. Editorial Advisory Board and List of Reviewers
    1. Executive Editor
    2. Senior Editors and Board Coordinator
    3. Editorial Advisory Board
    4. List of Reviewers
  5. Preface
  6. Chapter 1: Application of Molecular Topology to the Prediction of Water Quality Indices of Alkylphenol Pollutants
    1. ABSTRACT
    2. INTRODUCTION
    3. MATERIAL AND METHODS
    4. RESULTS AND DISCUSSION
    5. CONCLUSION
  7. Chapter 2: Graph-Theoretical Indices based on Simple, General and Complete Graphs
    1. ABSTRACT
    2. INTRODUCTION
    3. CONCLUSION
  8. Chapter 3: Modeling of Fluid Interaction Produced by Water Hammer
    1. ABSTRACT
    2. INTRODUCTION
    3. METHOD
    4. THEORETICAL BACKGROUND
    5. RESULTS
    6. DISCUSSION
  9. Chapter 4: Logistic vs. W-Lambert Information in Quantum Modeling of Enzyme Kinetics
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. THE THEORETICAL MODEL
    4. 3. APPLICATION TO MIXED INHIBITION
    5. 4. CONCLUSION
  10. Chapter 5: Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds
    1. ABSTRACT
    2. INTRODUCTION
    3. CONCLUSION
  11. Chapter 6: A Hybrid Approach Based on Self-Organizing Neural Networks and the K-Nearest Neighbors Method to Study Molecular Similarity
    1. ABSTRACT
    2. INTRODUCTION
    3. SIMILARITY
    4. METHODOLOGICAL APPROACH
    5. RESULTS AND DISCUSSION
    6. CONCLUSION AND FUTURE WORKS
  12. Chapter 7: Solvent Effect of Oxygen in the Thermolisys Decomposition of the Acetone Diperoxide
    1. ABSTRACT
    2. INTRODUCTION
    3. METHODS
    4. RESULTS
    5. DISCUSSION
    6. CONCLUSION
  13. Chapter 8: Characterization of Polycyclic Aromatic Hydrocarbon Profiles by Multivariate Statistical Analysis
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. METHODOLOGY
    4. 3. RESULTS AND DISCUSSION
    5. 4. CONCLUSION
  14. Chapter 9: Using Chemical Structural Indicators for Periodic Classification of Local Anaesthetics
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. COMPUTATIONAL METHOD
    4. 3. CLASSIFICATION ALGORITHM
    5. 4. THE EQUIPARTITION CONJECTURE OF ENTROPY PRODUCTION
    6. 5. LEARNING PROCEDURE
    7. 6. DESCRIPTION OF CALCULATION PROGRAM MOLCLAS
    8. 7. DESCRIPTION OF GRAPHIC PROGRAM GRAPHCOR
    9. 8. CALCULATION RESULTS
    10. 9. DISCUSSION
    11. 10. CONCLUSION
  15. Chapter 10: Exploring the Thermodynamic Aspects of Structure Formation During Wet-Spinning of Polyacrylonitrile Fibres
    1. ABSTRACT
    2. INTRODUCTION
    3. EXPERIMENTAL
    4. RESULTS AND DISCUSSION
    5. CONCLUSIONS
  16. Chapter 11: Correlation of the Drug Activities of Some Anti-Tubercular Chalcone Derivatives in Terms of the Quantum Mechanical Reactivity Descriptors
    1. ABSTRACT
    2. INTRODUCTION
    3. THEORETICAL BACKGROUND
    4. METHOD OF COMPUTATION
    5. RESULTS AND DISCUSSION
    6. CONCLUSION
  17. Chapter 12: Hydrogen-Bonded Interactions in the Systems L-Cysteine - H2SeO3 and L-Cysteine -H2SeO4
    1. ABSTRACT
    2. INTRODUCTION
  18. Chapter 13: Theoretical Studies on the Structure and Spectroscopic Properties of 2,4-D (2,4-Diclorofenoxiacetic Acid)
    1. ABSTRACT
    2. INTRODUCTION
    3. EXPERIMENTAL SECTION
    4. RESULTS AND DISCUSSION
    5. ELECTRONIC SPECTRUM
    6. VIBRATIONAL ASSIGNMENTS
    7. CONCLUSION
  19. Chapter 14: Experimental-Theoretical Method for Defining Physical-Mechanical Properties of Polymer Materials with Regard to Change of Their Physical-Chemical Properties
    1. ABSTRACT
    2. INTRODUCTION
    3. EXPERIMENTAL BACKGROUND
    4. THEORETICAL BACKGROUND
    5. PROBLEM
    6. DISCUSSION
    7. CONCLUSION
  20. Chapter 15: Two-D Analysis of the Thermo-Mechanical Properties of ZrO2-Based Composites
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. EXPERIMENTAL PROCEDURE
    4. 3. CONCLUSION
  21. Chapter 16: Wavy Motion of Viscous Bubbly Liquid in Tubes of Orthotropic Material
    1. ABSTRACT
    2. INTRODUCTION
    3. METHOD
    4. THEORETICAL BACKGROUND
    5. THEORETICAL FRAMEWORK
    6. RESULTS
    7. DISCUSSION
    8. CONCLUSION
    9. APPENDIX
  22. Chapter 17: Bundlet Model for Single-Wall Carbon Nanotubes, Nanocones and Nanohorns
    1. ABSTRACT
    2. INTRODUCTION
    3. COMPUTATIONAL METHOD
    4. GRAPHENE: THE FIRST TWO-DIMENSIONAL MATERIAL
    5. BORON CHEMISTRY, NANOHORNS AND SWNTS (OPTICAL NANOWAVEGUIDES)
    6. TUNING PLASMONIC PROPERTIES OF Au NANORODS: DIRECTED ASSEMBLY
    7. QUANTUM DOTS, IMMUNOASSAY APPLICATIONS AND dsDNA-COATED QDs
    8. SENSORS BASED ON PLASMONIC NANOPARTICLES
    9. PREPARATION OF Ag/Zn-DOPED MULLITE-BASED CERAMICS
    10. NANOPHOTO POLYMERIZATION AND PHOTOCHEMICALLY GENERATED Au NPs
    11. NANOCATALYSIS AND TECHNOLOGIES FOR GREEN ORGANIC SYNTHESIS
    12. FUNCTIONALIZATION OF POLYMER NANOPARTICLES BY THIOL–ENE ADDITION
    13. NANOSIZING–CONFINEMENT: STRATEGIES TOWARDS MEETING H STORAGE
    14. BIOMIMETIC MOLECULAR SWITCHES AND MOTORS
    15. ELECTROCHEMISTRY OF SINGLE NPs: ELECTROCATALYTIC AMPLIFICATION
    16. FUSION OF Au NPS PASSIVATED WITH THIOLS ACTION OF LIGHT UV-C
    17. STRUCTURAL, ELECTRONIC AND TRANSPORT PROPERTIES OF Si NANOWIRES
    18. FIELD EMISSION RESONANCES AT TIP/MERCAPTOALKYLFERROCENE/GOLD
    19. BIOINSPIRED NANOMATERIALS
    20. OPTIMIZING SOLVENT SELECTION: SOLVENT-TYPE SELECTIVITY
    21. NANOPARTICLES BASED ON FE COMPLEXES WITH SPIN TRANSITION
    22. NANOSTRUCTURED MATERIALS FOR BIOMEDICAL APPLICATIONS
    23. NANO BIOTECHNOLOGY: SELF-ASSEMBLING CYCLIC PEPTIDE NANOMATERIALS
    24. LOW-TEMPERATURE SYNTHESIS OF TiO PHOTOCATALYST AND DYES
    25. NANOSCALE MATERIALS IN CHEMISTRY: ENVIRONMENTAL APPLICATIONS
    26. COUPLING EFFECT IN OPTICAL METAMATERIALS
    27. SURFACE QUENCHING SIZE-DEPENDENT LUMINESCENCE OF UP-CONVERSION
    28. ELECTROANALYTICAL APPLICATIONS OF MNPs AND NANOSTRUCTURES
    29. NT–STARCH POLYMER NCs, CONSTRUCTION INDUSTRY, HEALTH AND SAFETY
    30. PARTICULATE CONTAMINATION RISK, DELIVERING AND CHALLENGES
    31. CHARGE TRANSPORT OF DEOXY RIBONUCLEIC ACID
    32. CALCULATION RESULTS AND DISCUSSION
    33. CONCLUSION
  23. Chapter 18: An Efficient Algorithm for Automating Classification of Chemical Reactions into Classes in Ugi's Reaction Scheme
    1. ABSTRACT
    2. INTRODUCTION
    3. BACKGROUND
    4. CLASSIFICATION
    5. METHODS AND ALGORITHM
    6. RESULTS AND DISCUSSION
    7. CONCLUSION
  24. Chapter 19: Modelling Liquid Flow Through Carbon Nanotubes
    1. ABSTRACT
    2. INTRODUCTION
    3. METHOD
    4. THEORETICAL BACKGROUND
    5. THEORETICAL FRAMEWORK
    6. RESULTS AND DISCUSSION
    7. CONCLUSION
    8. APPENDIX
  25. Chapter 20: Interactions Between Weighting Scheme and Similarity Coefficient in Similarity-Based Virtual Screening
    1. ABSTRACT
    2. INTRODUCTION
    3. METHODS
    4. RESULTS
    5. DISCUSSION
    6. CONCLUSION
  26. Chapter 21: Retrained Classification of Tyrosinase Inhibitors and “In Silico” Potency Estimation by Using Atom-Type Linear Indices
    1. ABSTRACT
    2. 1. INTRODUCTION
    3. 2. MATERIALS AND METHODS
    4. 3. RESULTS AND DISCUSSION
    5. 4. CONCLUSION
    6. APPENDIX
  27. Compilation of References
  28. About the Editor