Advances in Mathematical Chemistry and Applications: Volume 2

Advances in Mathematical Chemistry and Applications highlights the recent progress in the emerging discipline of discrete mathematical chemistry. Editors Subhash C. Basak, Guillermo Restrepo, and Jose Luis Villaveces have brought together 27 chapters written by 68 internationally renowned experts in these two volumes.

Each volume comprises a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology, mathematical proteomics, and ecotoxicology.

Volume 2 explores deeper the topics introduced in Volume 1, with numerous additional topics such as topological approaches for classifying fullerene isomers; chemical reaction networks; discrimination of small molecules using topological molecular descriptors; GRANCH methods for the mathematical characterization of DNA, RNA and protein sequences; linear regression methods and Bayesian techniques; in silico toxicity prediction methods; drug design; integration of bioinformatics and systems biology, molecular docking, and molecular dynamics; metalloenzyme models; protein folding models; molecular periodicity; generalized topologies and their applications; and many more.

• Brings together both the theoretical and practical aspects of the fundamental concepts of mathematical chemistry
• Covers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformatics
• About half of the book focuses primarily on current work, new applications, and emerging approaches for the mathematical characterization of essential aspects of molecular structure, while the other half describes applications of structural approach to new drug discovery, virtual screening, protein folding, predictive toxicology, DNA structure, and systems biology

MSc and PhD students, academic personnel and researchers seeking updated and critically important information on the fundamental concepts of mathematical chemistry and their applications; Scientists working in new drug discovery and hazard assessment of chemicals

• Foreword
• Preface
• List of Contributors
• Acknowledgements
• Chapter 1: Topological Efficiency Approach to Fullerene Stability - Case Study with C50
  • Abstract:
  • Introduction
  • Distance-Based Invariants – The Wiener Index
  • Distance-Based Invariants – The Topological Efficiency Indices
  • Topological Efficiency of C50 Isomers
  • Conclusion
  • Acknowledgements
  • Conflict of Interest
  • Abbreviations
• Chapter 2: Similarity in Chemical Reaction Networks: Categories, Concepts and Closures
  • Abstract:
  • Introduction
  • Final Remarks
  • Acknowledgements
  • conflict of Interest
• Chapter 3: Discrimination of Small Molecules Using Topological Molecular Descriptors
  • Abstract:
  • Introduction
  • Conclusion
  • Acknowledgements
  • Conflict of Interest
• Chapter 4: The Periodicity of Molecules
  • Abstract:
  • Introduction
  • Diatomic Molecules
  • AH3 Type Tetra-Atomic Molecules
  • Acknowledgements
  • Conflict of Interest
  • Appendix
• Chapter 5: The GRANCH Techniques for Analysis of DNA, RNA and Protein Sequences
  • Abstract:
  • Abbreviation
  • Introduction
  • Global Characteristics of DNA Sequences
  • Visualizing the DNA
  • Numerical Characterization of DNA Sequences
  • Graphical Representation and Numerical Characterization of Protein Sequences
  • Applications of Granch Techniques
  • Problems and Prospects of the Granch Technique
  • Conclusion
  • Acknowledgements
  • Conflict of Interest
• Chapter 6: Linear Regression, Model Averaging, and Bayesian Techniques for Predicting Chemical Activities from Structure
  • Abstract:
  • Introduction
  • A Statistical Goal
  • Modeling
  • Model Selection
  • Model Averaging
  • Bayesian Statistics
  • Summary
  • Acknowledgements
  • Conflict of Interest
• Chapter 7: Marine Algal Toxicity Models with Dunaliella tertiolecta: In Vivo and In Silico
  • Abstract:
  • Introduction
  • Materials and Methods
  • Results and Discussion
  • Conclusion
  • Acknowledgements
  • Conflict of Interest
• Chapter 8: Anti-Tubercular Drug Designing Using Structural Descriptors
  • Abstract:
  • Conclusive Remarks
  • Acknowledgements
  • Conflict of Interest
• Chapter 9: Integrating Bioinformatics and Systems Biology for Exploring Novel Lipid Pathways in Infectious Diseases
  • Abstract:
  • Introduction
  • Acknowledgements
  • Conflict of Interest
  • Website References
  • Supplementary Files
• Chapter 10: Applications of Molecular Docking and Molecular Dynamics on the Inhibition of Quorum Sensing Systems
  • Abstract:
  • Introduction
  • Rational Design of Quorum Sensing Inhibitors
  • Applications of Molecular Docking
  • Acknowledgements
  • Conflict of Interest
• Chapter 11: Designing Models for Metalloenzymes
  • Abstract:
  • Introduction
  • Method Selection
  • General Model of Enzymatic Catalysis
  • Template Based Metaloenzymes
  • Designing Template QM Models
  • Sequential Systems
  • Designing Sequential QM Models
  • Allosteric Systems
  • Conclusion
  • Acknowledgements
  • Conflict of Interest
• Chapter 12: The Multi-Factor Coupled Protein Folding: Insights from Molecular Dynamics Simulations
  • Abstract:
  • Introduction
  • Space Limitation
  • Water Solvent
  • Pressure, Temperature and pH
  • Structural Modifications
  • Concluding Remarks
  • Acknowledgements
  • Conflict of Interest
• Chapter 13: Generalized Topologies: Hypergraphs, Chemical Reactions, and Biological Evolution
  • Abstract:
  • Introduction
  • Generalized Topology
  • Directed Hypergraphs as Topological Structures
  • Dynamical Aspects
  • Concluding Remarks: Coarse Graining
  • Acknowledgements
  • Conflict of Interest
• Subject Index