Advances in Mathematical Chemistry and Applications: Volume 2 - 1st Edition - ISBN: 9781681080536, 9781681080529

Advances in Mathematical Chemistry and Applications: Volume 2

1st Edition

Editors: Subhash Basak Guillermo Restrepo Jose Villaveces
eBook ISBN: 9781681080529
Paperback ISBN: 9781681080536
Imprint: Bentham Science Publishers
Published Date: 18th January 2016
Page Count: 354
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Description

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.

Key Features

  • 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

Readership

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

Table of Contents

  • 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

Details

No. of pages:
354
Language:
English
Copyright:
© Bentham Science Publishers 2015
Published:
Imprint:
Bentham Science Publishers
eBook ISBN:
9781681080529
Paperback ISBN:
9781681080536

About the Editor

Subhash Basak

Dr. Basak is an adjunct professor in the department of chemistry and department of biochemistry & molecular biology at the University of Minnesota Duluth. He received his Ph.D. in Biochemistry from the University of Calcutta in 1980. He is a member of several academic societies, including International Society for Mathematical Chemistry, of which he is President, and is a US Chair in the organization of thirteen international mathematical chemistry workshops in USA, South America, and various universities/ research institutes in India. He was awarded ARA Journal Best Paper Award, American Romanian Academy of Arts and Sciences (2004) and Statistics in Chemistry Award, American Statistical Association (2004).

Affiliations and Expertise

University of Minnesota Duluth, USA

Guillermo Restrepo

Guillermo Restrepo

There are two main interests in the research carried out by Professor Guillermo Restrepo: mathematical chemistry and philosophy of chemistry. His mathematical approaches to chemistry have been through discrete mathematics, especially graph and order theory and point-set topology. This research has led him to estimate properties of substances, to assess environmental targets, and to find novel structures of chemical constructs such as the periodic system of chemical elements. His questions in philosophy of chemistry have to do with the mathematical way of thinking and its realization in chemistry. Professor Restrepo is Fellow of the Alexander von Humboldt Foundation/Stiftung, member of the International Academy of Mathematical Chemistry, and of the Executive Committee of the International Society for the Philosophy of Chemistry. He is also a member of the editorial board of MATCH Communications in Mathematical and in Computer Chemistry, and of Hyle -- International Journal for Philosophy of Chemistry.

Affiliations and Expertise

Universidad de Pamplona, Colombia

Jose Villaveces

Theoretical chemistry, history, and philosophy of chemistry are some of the scientific interests of Professor José L. Villaveces. His approaches to theoretical chemistry range from quantum chemistry to mathematical chemistry, where topology plays a central role. Another interest is scientometrics, which is combined with his expertise in science administration and science policy. He is currently adviser to research of the Universidad de los Andes where he also teaches.

Affiliations and Expertise

Universidad de los Andes, Colombia

Reviews

"...presents, in fact, a good introduction to a rapidly expanding industry, enabling the reader to understand the theoretical aspects of chemistry mathematics thanks to a constant application feedback." (Google translation) --La Chimica e l’Industria