Advances In Mathematical Chemistry And Applications Volume 1

Author : Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces
Publisher : Elsevier
Page : 378 pages
File Size : 53,8 Mb
Release : 2016-02-11
Category : Science
ISBN : 9781681081977

Get Book

Advances in Mathematical Chemistry and Applications: Volume 1 by Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces Pdf

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 (posets) in chemistry, optimal characterization of molecular complexity using graph theory, different connectivity matrices and their polynomials, use of 2D fingerprints in similarity-based virtual screening, mathematical approaches to molecular structure generation, comparability graphs, applications of molecular topology in drug design, density functional theory of chemical reactivity, application of mathematical descriptors in the quantification of drug-likeness, utility of pharmacophores in drug design, and much more. 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 Revised 2015 edition includes a new chapter on the current landscape of hierarchical QSAR modelling 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

Author : Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces
Publisher : Unknown
Page : 337 pages
File Size : 41,7 Mb
Release : 2014-01-01
Category : Electronic
ISBN : 1608059294

Get Book

Advances in Mathematical Chemistry by Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces Pdf

"Advances in Mathematical Chemistry and Applications, Volume 1" highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical chemistry. This Volume is written by internationally renowned experts in the field. It comprises of a wise integration of mathematical and chemical concepts and covers numerous applications in the field of drug discovery, bioinformatics, chemoinformatics, computational biology and ecological health. The contents of this book include chapters on mathematical structural descriptors of molecules and biomolecules, topological representation of molecular structure, connectivity matrices, use of weighted 2D Fingerprints in similarity-based virtual screening and much 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.

Author : Subhash C. Basak
Publisher : Unknown
Page : 128 pages
File Size : 50,9 Mb
Release : 2015
Category : Chemistry
ISBN : OCLC:1066650588

Get Book

Advances in Mathematical Chemistry and Applications by Subhash C. Basak Pdf

Author : Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces
Publisher : Elsevier
Page : 354 pages
File Size : 52,6 Mb
Release : 2016-02-11
Category : Science
ISBN : 9781681080529

Get Book

Advances in Mathematical Chemistry and Applications: by Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces Pdf

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 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

Author : Subhash C. Basak,Guillermo Restrepo,Jose L Villaveces
Publisher : Bentham Science Publishers
Page : 0 pages
File Size : 47,5 Mb
Release : 2016-01-20
Category : Mathematics
ISBN : 1681080532

Get Book

Advances in Mathematical Chemistry and Applications: Volume 2 by Subhash C. Basak,Guillermo Restrepo,Jose L Villaveces Pdf

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.

Author : Anonim
Publisher : Academic Press
Page : 496 pages
File Size : 53,7 Mb
Release : 2008-09-22
Category : Technology & Engineering
ISBN : 0080922929

Get Book

Advances in Chemical Engineering by Anonim Pdf

The cross-fertilization of physico-chemical and mathematical ideas has a long historical tradition. This volume of Advances in Chemical Engineering is almost completely dedicated to a conference on “Mathematics in Chemical Kinetics and Engineering (MaCKiE-2007), which was held in Houston in February 2007, bringing together about 40 mathematicians, chemists, and chemical engineers from 10 countries to discuss the application and development of mathematical tools in their respective fields. * Updates and informs the reader on the latest research findings using original reviews * Written by leading industry experts and scholars * Reviews and analyzes developments in the field

Author : A. K. Haghi,Devrim Balköse,Omari V. Mukbaniani,Andrew G. Mercader
Publisher : CRC Press
Page : 335 pages
File Size : 43,9 Mb
Release : 2017-12-22
Category : Mathematics
ISBN : 9781771885164

Get Book

Applied Chemistry and Chemical Engineering, Volume 1 by A. K. Haghi,Devrim Balköse,Omari V. Mukbaniani,Andrew G. Mercader Pdf

This new book brings together innovative research, new concepts, and novel developments in the application of informatics tools for applied chemistry and computer science. It presents a modern approach to modeling and calculation and also looks at experimental design in applied chemistry and chemical engineering. The volume discusses the developments of advanced chemical products and respective tools to characterize and predict the chemical material properties and behavior. Providing numerous comparisons of different methods with one another and with different experiments, not only does this book summarize the classical theories, but it also exhibits their engineering applications in response to the current key issues. Recent trends in several areas of chemistry and chemical engineering science, which have important application to practice, are discussed. Applied Chemistry and Chemical Engineering: Volume 1: Mathematical and Analytical Techniques provides valuable information for chemical engineers and researchers as well as for graduate students. It demonstrates the progress and promise for developing chemical materials that seem capable of moving this field from laboratory-scale prototypes to actual industrial applications. Volume 2 will focus principles and methodologies in applied chemistry and chemical engineering.

Author : Eric R. Scerri,Grant Andrew Fisher
Publisher : Oxford University Press
Page : 421 pages
File Size : 53,9 Mb
Release : 2016
Category : Science
ISBN : 9780190494599

Get Book

Essays in the Philosophy of Chemistry by Eric R. Scerri,Grant Andrew Fisher Pdf

The philosophy of chemistry has emerged in recent years as a new and autonomous field within the Anglo-American philosophical tradition. With the development of this new discipline, Eric Scerri and Grant Fisher's Essays in the Philosophy of Chemistry is a timely and definitive guide to all current thought in this field. This edited volume will serve to map out the distinctive features of the field and its connections to the philosophies of the natural sciences and general philosophy of science more broadly. It will be a reference for students and professional alike. Both the philosophy of chemistry and philosophies of scientific practice alike reflect the splitting of analytical and continental scholastic traditions, and some philosophers are turning for inspiration from the familiar resources of analytical philosophy to influences from the continental tradition and pragmatism. While philosophy of chemistry is practiced very much within the familiar analytical tradition, it is also capable of trail-blazing new philosophical approaches. In such a way, the seemingly disparate disciplines such as the hard sciences and philosophy become much more linked.

Author : Subhash C. Basak,Marjan Vračko
Publisher : Elsevier
Page : 503 pages
File Size : 40,7 Mb
Release : 2022-12-06
Category : Science
ISBN : 9780323857147

Get Book

Big Data Analytics in Chemoinformatics and Bioinformatics by Subhash C. Basak,Marjan Vračko Pdf

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 review their respective fields and present their latest research findings, with case studies used throughout to analyze and present key information. Brings together the current knowledge on the most important aspects of big data, including analysis using deep learning and fuzzy logic, transparency and data protection, disparate data analytics, and scalability of the big data domain Covers many applications of big data analysis in diverse fields such as chemistry, chemoinformatics, bioinformatics, computer-assisted drug/vaccine design, characterization of emerging pathogens, and environmental protection Highlights the considerable benefits offered by big data analytics to science, in biomedical fields and in industry

Author : Nenad Trinajstic
Publisher : Routledge
Page : 268 pages
File Size : 53,5 Mb
Release : 2018-05-11
Category : Science
ISBN : 9781351461566

Get Book

Chemical Graph Theory by Nenad Trinajstic Pdf

New Edition! Completely Revised and Updated Chemical Graph Theory, 2nd Edition is a completely revised and updated edition of a highly regarded book that has been widely used since its publication in 1983. This unique book offers a basic introduction to the handling of molecular graphs - mathematical diagrams representing molecular structures. Using mathematics well within the vocabulary of most chemists, this volume elucidates the structural aspects of chemical graph theory: (1) the relationship between chemical and graph-theoretical terminology, elements of graph theory, and graph-theoretical matrices; (2) the topological aspects of the Hückel theory, resonance theory, and theories of aromaticity; and (3) the applications of chemical graph theory to structure-property and structure-activity relationships and to isomer enumeration. An extensive bibliography covering the most relevant advances in theory and applications is one of the book's most valuable features. This volume is intended to introduce the entire chemistry community to the applications of graph theory and will be of particular interest to theoretical organic and inorganic chemists, physical scientists, computational chemists, and those already involved in mathematical chemistry.

Author : Atta-ur-Rahman,Kenneth K. Laali
Publisher : Bentham Science Publishers
Page : 594 pages
File Size : 41,7 Mb
Release : 2011-01-10
Category : Science
ISBN : 9781608051984

Get Book

Advances in Organic Synthesis by Atta-ur-Rahman,Kenneth K. Laali Pdf

"The volume focuses on recent advances in organofluorine chemistry directed towards selective fluorine introduction into various target molecules, employing both traditional and contemporary, electrophilic and nucleophilic, fluorinating agents. It brings t"

Author : Mihai V. Putz
Publisher : CRC Press
Page : 1479 pages
File Size : 55,9 Mb
Release : 2022-05-30
Category : Science
ISBN : 9780429634093

Get Book

New Frontiers in Nanochemistry: Concepts, Theories, and Trends, 3-Volume Set by Mihai V. Putz Pdf

New Frontiers in Nanochemistry: Concepts, Theories, and Trends, 3-Volume Set explains and explores the important fundamental and advanced modern concepts from various areas of nanochemistry and, more broadly, the nanosciences. This innovative and one-of-a kind set consists of three volumes that focus on structural nanochemistry, topological nanochemistry, and sustainable nanochemistry respectively, collectively forming an explicative handbook in nanochemistry. The compilation provides a rich resource that is both thorough and accessible, encompassing the core concepts of multiple areas of nanochemistry. It also explores the content through a trans-disciplinary lens, integrating the basic and advanced modern concepts in nanochemistry with various examples, applications, issues, tools, algorithms, and even historical notes on the important people from physical, quantum, theoretical, mathematical, and even biological chemistry.

Author : Robert G. Mortimer,S.M. Blinder
Publisher : Elsevier
Page : 274 pages
File Size : 40,8 Mb
Release : 2023-02-20
Category : Business & Economics
ISBN : 9780443189463

Get Book

Mathematics for Physical Chemistry by Robert G. Mortimer,S.M. Blinder Pdf

Mathematics for Physical Chemistry, Fifth Edition includes exercises that enable readers to test their understanding and put theory into practice. Chapters are constructed around a sequence of mathematical topics, progressing gradually into more advanced material, before discussing key mathematical skills, including the analysis of experimental data and—new to this edition—complex variables. Includes additional new content on Mathematica and its advanced applications. Drawing on the experience of its expert authors, this book is the ideal supplementary text for practicing chemists and students wanting to sharpen their mathematics skills and understanding of key mathematical concepts for applications across physical chemistry. Includes updated coverage of key topics, including a review of general algebra and an introduction to group theory Features previews, objectives, and numerous examples and problems throughout the text to aid learning Provides chemistry-specific instruction without the distraction of abstract concepts or theoretical issues in pure mathematics Includes new chapters on complex variables and Mathematica for advanced applications

Author : A. K. Haghi,Lionello Pogliani,Devrim Balkose,Omari V. Mukbaniani,Andrew G. Mercader
Publisher : CRC Press
Page : 370 pages
File Size : 43,5 Mb
Release : 2017-12-22
Category : Mathematics
ISBN : 9781771885591

Get Book

Applied Chemistry and Chemical Engineering, Volume 2 by A. K. Haghi,Lionello Pogliani,Devrim Balkose,Omari V. Mukbaniani,Andrew G. Mercader Pdf

This book covers many important aspects of applied chemistry and chemical engineering, focusing on three main aspects: principles, methodology and evaluation methods. It presents a selection of chapters on recent developments of theoretical, mathematical, and computational conceptions, as well as chapters on modeling and simulation of specific research themes covering applied chemistry and chemical engineering. This book attempts to bridge the gap between classical analysis and modern applications. Covering a selection of topics within the field of applied chemistry and chemical engineering, the book is divided into several parts: polymer chemistry and technology bioorganic and biological chemistry nanoscale technology selected topics This book is the second of the two-volume series Applied Chemistry and Chemical Engineering. The first volume is Volume 1: Mathematical and Analytical Techniques.

Author : S. M. Blinder,J. E. House
Publisher : Elsevier
Page : 423 pages
File Size : 47,8 Mb
Release : 2018-11-26
Category : Science
ISBN : 9780128137017

Get Book

Mathematical Physics in Theoretical Chemistry by S. M. Blinder,J. E. House Pdf

Mathematical Physics in Theoretical Chemistry deals with important topics in theoretical and computational chemistry. Topics covered include density functional theory, computational methods in biological chemistry, and Hartree-Fock methods. As the second volume in the Developments in Physical & Theoretical Chemistry series, this volume further highlights the major advances and developments in research, also serving as a basis for advanced study. With a multidisciplinary and encompassing structure guided by a highly experienced editor, the series is designed to enable researchers in both academia and industry stay abreast of developments in physical and theoretical chemistry. Brings together the most important aspects and recent advances in theoretical and computational chemistry Covers computational methods for small molecules, density-functional methods, and computational chemistry on personal and quantum computers Presents cutting-edge developments in theoretical and computational chemistry that are applicable to graduate students and research professionals in chemistry, physics, materials science and biochemistry