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 chemistryCovers applications in diverse areas of physics, chemistry, drug discovery, predictive toxicology, systems biology, chemoinformatics, and bioinformaticsAbout 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

1. Topological Efficiency Approach to Fullerene Stability - Case Study with C₅₀, Ante Graovac, Ali Reza Ashrafi and Ottorino Ori
2. Similarity in Chemical Reaction Networks: Categories, Concepts and Closures, Andres Bernal, Eugenio Llanos, Wilmer Leal and Guillermo Restrepo
3. Discrimination of Small Molecules Using Topological Molecular Descriptors, Chandan Raychaudhury and Debnath Pal
4. The Periodicity of Molecules, Fanao Kong, Weiqiang Wu, Na Ji and C. L. Calson
5. The GRANCH Techniques for Analysis of DNA, RNA and Protein Sequences, Ashesh Nandy
6. Linear Regression, Model Averaging, and Bayesian Techniques for Predicting Chemical Activities from Structure, Jarad B. Niemi and Gerald J. Niemi
7. Marine Algal Toxicity Models with Dunaliella tertiolecta: In Vivo and In Silico, Melek T. Saçan, Marjana Novic, M. Doga Erturk and Nikola Minovski
8. Anti-Tubercular Drug Designing Using Structural Descriptors, Manish C. Bagchi and Payel Ghosh
9. Integrating Bioinformatics and Systems Biology for Exploring Novel Lipid Pathways in Infectious Diseases, Sonali Shinde, Vineetha Mandlik and Shailza Singh
10. Applications of Molecular Docking and Molecular Dynamics on the Inhibition of Quorum Sensing Systems, Santiago Medina, Susana Casas, Mariana Restrepo, Alejandro Alvarez, Adriana J. Bernal and Andres Fernando Gonzalez Barrios
11. Designing Models for Metalloenzymes, James F. Weston
12. The Multi-Factor Coupled Protein Folding: Insights from Molecular Dynamics Simulations, Xiaomin Wu, Gang Yang and Lijun Zhou
13. Generalized Topologies: Hypergraphs, Chemical Reactions, and Biological Evolution, Christoph Flamm, Barbel M. R. Stadler and Peter F. Stadler