Editors: Subhash C. Basak, Guillermo Restrepo, José L. Villaveces

Advances in Mathematical Chemistry and Applications

Volume 2

eBook: US $89 Special Offer (PDF + Printed Copy): US $166
Printed Copy: US $122
Library License: US $356
ISSN: 2542-369X (Print)
ISSN: 2352-7668 (Online)
ISBN: 978-1-68108-053-6 (Print)
ISBN: 978-1-68108-052-9 (Online)
Year of Publication: 2015
DOI: 10.2174/97816810805291150201


Advances in Mathematical Chemistry and Applications highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical chemistry.

Each volume is written by internationally renowned experts in their respective fields and comprises of the wise integration of mathematical and chemical concepts which provide essential mathematical chemistry knowledge and cover numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology and ecological health.

The contents of the second volume include chapters on mathematical structural descriptors of molecules and biomolecules, topological representation of molecular structure, drug design, protein folding models, molecular docking, periodicity and many more.

This eBook is a valuable resource for MSc and PhD students, academic personnel and researchers seeking updated and critically important information on the fundamental concepts of mathematical chemistry and their applications.

Indexed in: Book Citation Index, Science Edition, EBSCO.


- Pp. i
Lemont B. Kier
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- Pp. iii-v (3)
Subhash C. Basak, Guillermo Restrepo, José L. Villaveces
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List of Contributors

- Pp. vii-ix (3)
Subhash C. Basak, Guillermo Restrepo, José L. Villaveces
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- Pp. xi
Subhash C. Basak, Guillermo Restrepo, José L. Villaveces
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Topological Efficiency Approach to Fullerene Stability - Case Study with C<sub>50</sub>

- Pp. 3-23 (21)
Ante Graovac, Ali Reza Ashrafi, Ottorino Ori
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Similarity in Chemical Reaction Networks: Categories, Concepts and Closures

- Pp. 24-54 (31)
Andrés Bernal, Eugenio Llanos, Wilmer Leal, Guillermo Restrepo
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Discrimination of Small Molecules Using Topological Molecular Descriptors

- Pp. 55-73 (19)
Chandan Raychaudhury, Debnath Pal
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The Periodicity of Molecules

- Pp. 74-95 (22)
Fanao Kong, Weiqiang Wu, Na Ji, C. L. Calson
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The GRANCH Techniques for Analysis of DNA, RNA and Protein Sequences

- Pp. 96-124 (29)
Ashesh Nandy
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Linear Regression, Model Averaging, and Bayesian Techniques for Predicting Chemical Activities from Structure

- Pp. 125-147 (23)
Jarad B. Niemi, Gerald J. Niemi
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Marine Algal Toxicity Models with Dunaliella tertiolecta: In Vivo and In Silico

- Pp. 148-178 (31)
Melek T. Saçan, Marjana Novic, M. Doğa Ertürk, Nikola Minovski
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Anti-Tubercular Drug Designing Using Structural Descriptors

- Pp. 179-190 (12)
Manish C. Bagchi, Payel Ghosh
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Integrating Bioinformatics and Systems Biology for Exploring Novel Lipid Pathways in Infectious Diseases

- Pp. 191-220 (30)
Sonali Shinde, Vineetha Mandlik, Shailza Singh
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Applications of Molecular Docking and Molecular Dynamics on the Inhibition of Quorum Sensing Systems

- Pp. 221-242 (22)
Santiago Medina, Susana Casas, Mariana Restrepo, Alejandro Alvarez, Adriana J. Bernal, Andrés Fernando González Barrios
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Designing Models for Metalloenzymes

- Pp. 243-264 (22)
James F. Weston
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The Multi-Factor Coupled Protein Folding: Insights from Molecular Dynamics Simulations

- Pp. 265-299 (35)
Xiaomin Wu, Gang Yang, Lijun Zhou
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Generalized Topologies: Hypergraphs, Chemical Reactions, and Biological Evolution

- Pp. 300-328 (29)
Christoph Flamm, Bärbel M. R. Stadler, Peter F. Stadler
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Subject Index

- Pp. 329-334 (6)
Subhash C. Basak, Guillermo Restrepo, José L. Villaveces
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.Frontiers in Computational Chemistry.
.Frontiers in Computational Chemistry.
.DFT Based Studies on Bioactive Molecules.
.Frontiers in Computational Chemistry.