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Advances in Mathematical Chemistry and Applications: Volume 1
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 1 includes chapters on mathematical structural descriptors of molecules and biomolecules, applications of partially ordered sets...
Advances in Molecular Similarity
This volume highlights some of the advances in molecular similarity. Molecular similarity research is a dynamic field where the rapid transfer of ideas and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to efficient algorithms and computer programs used in industrially important applications is especially evident. These applications often serve as motivating factors toward new advances in the fundamental and theoretical fields, and the combination of intellectual challenge and practical utility provides mutual advantages to theoreticians and experimentalists. The aim of this volume is to present an overview of the current methodologies of molecular similarity studies, and to point out new challenges, unsolved problems, and areas where important new advances can be expected.
Topology in Chemistry
This volume addresses a number of topological themes of direct relevance to chemists. Topological concepts are now regularly applied in wide areas of chemistry including molecular engineering and design, chemical toxicology, the study of molecular shape, crystal and surface structures, chemical bonding, macromolecular species such as polymers and DNA, and environmental chemistry. Currently, the design and synthesis of new drugs and agrochemicals are of especial importance. The book's prime focus is on the role played by topological indices in the description and characterisation of molecular species. The Wiener index along with a variety of other major topological indices, are discussed with...
Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens
Applied with success in a number of areas, QSAR studies have become particularly popular in the rational design of drugs and pesticides. Much has been published on the principles of QSAR in this area, but not on their application s to toxic chemicals. This book provides the first comprehensive, interdisciplinary presentation of QSAR studies on
Principles and Practice of Mixtures Toxicology
This first comprehensive treatment of the subject for more than a decade includes the latest research on nanoparticle toxicology. The practical handbook addresses all areas where toxic mixtures are encountered, from environmental via occupational to medical settings, giving special consideration to air and water, and to the specific requirements for study design in mixture toxicology. While no extensive prior knowledge or toxicological experience is required, the practice-oriented case studies and examples in the second part make this the ideal companion for the professional toxicologist in industry or healthcare institutions with little time for academic study.
Big Data Analytics in Chemoinformatics and Bioinformatics
Big Data Analytics in Chemoinformatics and Bioinformatics: With Applications to Computer-Aided Drug Design, Cancer Biology, Emerging Pathogens and Computational Toxicology provides an up-to-date presentation of big data analytics methods and their applications in diverse fields. The proper management of big data for decision-making in scientific and social issues is of paramount importance. This book gives researchers the tools they need to solve big data problems in these fields. It begins with a section on general topics that all readers will find useful and continues with specific sections covering a range of interdisciplinary applications. Here, an international team of leading experts r...
Chemical Reactivity Theory
In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe
Applied Mathematics
The book is based on research presentations at the international conference, “Emerging Trends in Applied Mathematics: In the Memory of Sir Asutosh Mookerjee, S.N. Bose, M.N. Saha and N.R. Sen”, held at the Department of Applied Mathematics, University of Calcutta, during 12–14 February 2014. It focuses on various emerging and challenging topics in the field of applied mathematics and theoretical physics. The book will be a valuable resource for postgraduate students at higher levels and researchers in applied mathematics and theoretical physics. Researchers presented a wide variety of themes in applied mathematics and theoretical physics—such as emergent periodicity in a field of cha...
