Advances In Mathematical Chemistry And Applications Volume 2

Author : Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces
Publisher : Elsevier
Page : 354 pages
File Size : 43,6 Mb
Release : 2016-02-11
Category : Science
ISBN : 9781681080529

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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
Publisher : Unknown
Page : 128 pages
File Size : 55,8 Mb
Release : 2015
Category : Chemistry
ISBN : OCLC:1066650588

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

Author : Subhash C. Basak,Guillermo Restrepo,Jose L. Villaveces
Publisher : Elsevier
Page : 378 pages
File Size : 43,5 Mb
Release : 2016-02-11
Category : Science
ISBN : 9781681081977

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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 : 55,9 Mb
Release : 2014-01-01
Category : Electronic
ISBN : 1608059294

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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 : Eric Scerri,Grant Fisher
Publisher : Oxford University Press
Page : 432 pages
File Size : 47,7 Mb
Release : 2016-04-18
Category : Science
ISBN : 9780190494605

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Essays in the Philosophy of Chemistry by Eric Scerri,Grant 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 : Anonim
Publisher : Academic Press
Page : 496 pages
File Size : 42,6 Mb
Release : 2008-09-22
Category : Technology & Engineering
ISBN : 0080922929

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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 : Subhash C. Basak,Marjan Vračko
Publisher : Elsevier
Page : 503 pages
File Size : 44,5 Mb
Release : 2022-12-06
Category : Science
ISBN : 9780323857147

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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 : Mihai V. Putz
Publisher : CRC Press
Page : 401 pages
File Size : 48,6 Mb
Release : 2020-05-06
Category : Science
ISBN : 9780429663154

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

New Frontiers in Nanochemistry: Concepts, Theories, and Trends, Volume 2: Topological Nanochemistry is the second of the new three-volume set that explains and explores the important basic and advanced modern concepts in multidisciplinary chemistry. Under the broad expertise of the editor, this second volume explores the rich research areas of nanochemistry with a specific focus on the design and control of nanotechnology by structural and reactive topology. The objective of this particular volume is to emphasize the application of nanochemistry. With 46 entries from eminent international scientists and scholars, the content in this volume spans concepts from A-to-Z—from entries on the atom-bond connectivity index to the Zagreb indices, from connectivity to vapor phase epitaxy, and from fullerenes to topological reactivity—and much more. The definitions within the text are accompanied by brief but comprehensive explicative essays as well as figures, tables, etc., providing a holistic understanding of the concepts presented.

Author : Carlton Anthony Taft,Carlos Henrique Tomich de Paula da Silva
Publisher : Bentham Science Publishers
Page : 249 pages
File Size : 51,9 Mb
Release : 2014-10-10
Category : Medical
ISBN : 9781608059546

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New Developments in Medicinal Chemistry by Carlton Anthony Taft,Carlos Henrique Tomich de Paula da Silva Pdf

This e-book series is recommended for readers who are interested in or work with current theoretical and experimental research in medicinal chemistry, with an emphasis on computer aided-drug design and organic synthesis for therapeutic purposes. The e-book series encompasses the multidisciplinary field of medicinal chemistry which overlaps the knowledge of chemistry, physics, biochemistry, biology and pharmacology. The second volume of the series contains the following topics: -Current State-of-the-Art for Virtual Screening and Docking Methods -Estimating Protein-Ligand Binding Affinity by NMR -ADME/Tox Predictions in Drug Design -Bioisosteric Replacements in Drug Design

Author : V.D. Mahajan
Publisher : S. Chand Publishing
Page : 352 pages
File Size : 45,8 Mb
Release : 2024-06-30
Category : Science
ISBN : 9789355019103

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Advances of Mathematical, Physical and Chemical Sciences and Chemical Sciences Course 2 - APSCHE by V.D. Mahajan Pdf

This book has been Conceptualized specifically for B.Sc. (Honours) according to the New Syllabus prescribed by Andhra Pradesh State Council of Higher Education (APSCHE). The book seamlessly amalgamates the realms of mathematics, physics and chemistry to offer a holistic view of the in connectedness of these sciences and their significance in solving real-world problems. The book is divided in Five Units that are further divided into the chapters. Unit One Advances in Basics Mathematics commences with an exploration of the methods of finding the equations of types of straight lines. It covers concepts such as slope and gradient of a line. The point slope form of a line, Reduction into the intercept form, Limits and Differentiation, Integration & Matrices. Unit Two Advances in Physics encounter Renewable Energy, Quantum Dots and Communication, Recent Advances in Biophysics and Medical Physics, Shape Memory Materials. Unit Three Advances in Chemistry covers the topics such as Computer Aided Drug Design (CADD) and Delivery, Nano sensors and Chemical Biology, Impact of Chemical Pollutants on Ecosystem and Human Health and Shape Memory Materials. Unit Four covers the Applications of Mathematics, Physics and Chemistry. Unit Five Advances of Computer Science covers the important topics such as Number System - Binary, Octal, Decimal, and Hexadecimal, Signals - Analog and Digital, Modem, Codec, Multiplexing, Transmission Media, Error Detection and Correction - Parity Check and CRC, and Networking Devices - Repeater, Hub, Bridge, Switch, Router, Gateway.

Author : A. K. Haghi,Lionello Pogliani,Devrim Balkose,Omari V. Mukbaniani,Andrew G. Mercader
Publisher : CRC Press
Page : 370 pages
File Size : 49,9 Mb
Release : 2017-12-22
Category : Mathematics
ISBN : 9781771885591

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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 : Nenad Trinajstic
Publisher : Routledge
Page : 268 pages
File Size : 41,7 Mb
Release : 2018-05-11
Category : Science
ISBN : 9781351461566

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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 : 43,8 Mb
Release : 2011-01-10
Category : Science
ISBN : 9781608051984

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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 : Fidele Ntie-Kang
Publisher : Walter de Gruyter GmbH & Co KG
Page : 343 pages
File Size : 50,6 Mb
Release : 2021-11-22
Category : Science
ISBN : 9783110668896

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Advanced Concepts and Applications by Fidele Ntie-Kang Pdf

Vol. 2 of Chemoinformatics of Natural Products introduces the reader to the currently available tools for toxicity prediction, drug property prediction, an enumeration of compounds, scaffolds and functional groups in nature, computational methods for lead identification, metabolite biosynthesis, etc. Selected case studies and hands-on tutorial exercises have been included.

Author : John R. Sabin,Erkki J. Brändas
Publisher : Elsevier
Page : 333 pages
File Size : 54,6 Mb
Release : 2006-12-27
Category : Science
ISBN : 9780080467399

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Advances in Quantum Chemistry by John R. Sabin,Erkki J. Brändas Pdf

Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Padé transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. Publishes articles, invited reviews and proceedings of major international conferences and workshops Compiled by the leading international researchers in quantum and theoretical chemistry Highlights the important, interdisciplinary developments