## Browse content

### Table of contents

#### Actions for selected chapters

- Full text access
- Book chapterAbstract only
#### Chapter 1 - Topological Efficiency Approach to Fullerene Stability - Case Study with C

_{50}Ante Graovac, Ali Reza Ashrafi and Ottorino Ori

Pages 3-23 - Book chapterAbstract only
#### Chapter 2 - Similarity in Chemical Reaction Networks: Categories, Concepts and Closures

Andrés Bernal, Eugenio Llanos, ... Guillermo Restrepo

Pages 24-54 - Book chapterAbstract only
#### Chapter 3 - Discrimination of Small Molecules Using Topological Molecular Descriptors

Chandan Raychaudhury and Debnath Pal

Pages 55-73 - Book chapterAbstract only
#### Chapter 4 - The Periodicity of Molecules

Fanao Kong, Weiqiang Wu, ... C.L. Calson

Pages 74-95 - Book chapterAbstract only
#### Chapter 5 - The GRANCH Techniques for Analysis of DNA, RNA and Protein Sequences

Ashesh Nandy

Pages 96-124 - Book chapterAbstract only
#### Chapter 6 - Linear Regression, Model Averaging, and Bayesian Techniques for Predicting Chemical Activities from Structure

Jarad B. Niemi and Gerald J. Niemi

Pages 125-147 - Book chapterAbstract only
#### Chapter 7 - Marine Algal Toxicity Models with

*Dunaliella tertiolecta*:*In Vivo*and*In Silico*Melek T. Saçan, Marjana Novic, ... Nikola Minovski

Pages 148-178 - Book chapterAbstract only
#### Chapter 8 - Anti-Tubercular Drug Designing Using Structural Descriptors

Manish C. Bagchi and Payel Ghosh

Pages 179-190 - Book chapterAbstract only
#### Chapter 9 - Integrating Bioinformatics and Systems Biology for Exploring Novel Lipid Pathways in Infectious Diseases

Sonali Shinde, Vineetha Mandlik and Shailza Singh

Pages 191-220 - Book chapterAbstract only
#### Chapter 10 - Applications of Molecular Docking and Molecular Dynamics on the Inhibition of

*Quorum Sensing*SystemsSantiago Medina, Susana Casas, ... Andrés Fernando González Barrios

Pages 221-242 - Book chapterAbstract only
#### Chapter 11 - Designing Models for Metalloenzymes

James F. Weston

Pages 243-264 - Book chapterAbstract only
#### Chapter 12 - The Multi-Factor Coupled Protein Folding: Insights from Molecular Dynamics Simulations

Xiaomin Wu, Gang Yang and Lijun Zhou

Pages 265-299 - Book chapterAbstract only
#### Chapter 13 - Generalized Topologies: Hypergraphs, Chemical Reactions, and Biological Evolution

Christoph Flamm, Bärbel M.R. Stadler and Peter F. Stadler

Pages 300-328 - Book chapterNo access
#### Subject Index

Pages 329-334

## About the book

### 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.

*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

- 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

## Details

### ISBN

978-1-68108-053-6

### Language

English

### Published

2015

### Copyright

Copyright © 2015 Elsevier Inc. All rights reserved.

### Imprint

Bentham Science Publishers