Download or read book Chemical Information and Computation written by and published by . This book was released on 2009 with total page 262 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Essentials of Computational Chemistry written by Christopher J. Cramer and published by John Wiley & Sons. This book was released on 2013-04-29 with total page 624 pages. Available in PDF, EPUB and Kindle. Book excerpt: Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.
Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field
Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Download or read book Advances in Computational Methods in Sciences and Engineering 2005 2 vols written by Theodore Simos and published by CRC Press. This book was released on 2022-05-04 with total page 1107 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume brings together selected contributed papers presented at the International Conference of Computational Methods in Science and Engineering (ICCMSE 2005), held in Greece, 21 aEURO" 26 October 2005. The conference aims to bring together computational scientists from several disciplines in order to share methods and ideas. The ICCMSE is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. It would be perhaps more appropriate to define the ICCMSE as a conference on computational science and its applications to science and engineering. Topics of general interest are: Computational Mathematics, Theoretical Physics and Theoretical Chemistry. Computational Engineering and Mechanics, Computational Biology and Medicine, Computational Geosciences and Meteorology, Computational Economics and Finance, Scientific Computation. High Performance Computing, Parallel and Distributed Computing, Visualization, Problem Solving Environments, Numerical Algorithms, Modelling and Simulation of Complex System, Web-based Simulation and Computing, Grid-based Simulation and Computing, Fuzzy Logic, Hybrid Computational Methods, Data Mining, Information Retrieval and Virtual Reality, Reliable Computing, Image Processing, Computational Science and Education etc. More than 800 extended abstracts have been submitted for consideration for presentation in ICCMSE 2005. From these 500 have been selected after international peer review by at least two independent reviewers.
Download or read book Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2003 ICCMSE 2003 written by T. E. Simos and published by World Scientific. This book was released on 2003 with total page 724 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the past few decades, many significant insights have been gained into several areas of computational methods in sciences and engineering. New problems and methodologies have appeared in some areas of sciences and engineering. There is always a need in these fields for the advancement of information exchange. The aim of this book is to facilitate the sharing of ideas, problems and methodologies between computational scientists and engineers in several disciplines. Extended abstracts of papers on the recent advances regarding computational methods in sciences and engineering are provided. The book briefly describes new methods in numerical analysis, computational mathematics, computational and theoretical physics, computational and theoretical chemistry, computational biology, computational mechanics, computational engineering, computational medicine, high performance computing, etc.
Download or read book Pharmaceuticals and Personal Care Products in the Environment written by Christian Gaaei Daughton and published by . This book was released on 2001 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume breaks new ground in applying the current body of knowledge in the study of pharmaceuticals, personal care products and their environmental impact to the assessment of the magnitude and extent of the use of illicit drugs at the local community level. It offers new insights on the use of environmental monitoring and includes discussion on waste treatment, ecotoxicological issues, and risk assessment.
Download or read book Modern Alkaloids written by Ernesto Fattorusso and published by John Wiley & Sons. This book was released on 2008-01-08 with total page 689 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents all important aspects of modern alkaloid chemistry, making it the only work of its kind to offer up-to-date and comprehensive coverage. While the first part concentrates on the structure and biology of bioactive alkaloids, the second one analyzes new trends in alkaloid isolation and structure elucidation, as well as in alkaloid synthesis and biosynthesis. A must for biochemists, organic, natural products, and medicinal chemists, as well as pharmacologists, pharmaceutists, and those working in the pharmaceutical industry.
Download or read book An Introduction to Chemoinformatics written by Andrew R. Leach and published by Springer. This book was released on 2007-09-04 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book aims to provide an introduction to the major techniques of chemoinformatics. It is the first text written specifically for this field. The first part of the book deals with the representation of 2D and 3D molecular structures, the calculation of molecular descriptors and the construction of mathematical models. The second part describes other important topics including molecular similarity and diversity, the analysis of large data sets, virtual screening, and library design. Simple illustrative examples are used throughout to illustrate key concepts, supplemented with case studies from the literature.
Download or read book Computational Medicinal Chemistry for Drug Discovery written by Patrick Bultinck and published by CRC Press. This book was released on 2003-12-17 with total page 829 pages. Available in PDF, EPUB and Kindle. Book excerpt: Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.
Download or read book Computing and Combinatorics written by Lusheng Wang and published by Springer Science & Business Media. This book was released on 2005-08-04 with total page 1010 pages. Available in PDF, EPUB and Kindle. Book excerpt: The refereed proceedings of the 11th Annual International Computing and Combinatorics Conference, COCOON 2005, held in Kunming, China in August 2005. The 96 revised full papers presented together with abstracts of 3 invited talks were carefully reviewed and selected from 353 submissions. The papers cover most aspects of theoretical computer science and combinatorics related to computing and are organized in topical sections on bioinformatics, networks, string algorithms, scheduling, complexity, steiner trees, graph drawing and layout design, quantum computing, randomized algorithms, geometry, codes, finance, facility location, graph theory, graph algorithms.
Download or read book Computational Intelligence written by Mircea Gh. Negoita and published by Springer Science & Business Media. This book was released on 2005-02-17 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hybrid Intelligent Systems has become an important research topic in computer science and a key application field in science and engineering. This book offers a gentle introduction to the engineering aspects of hybrid intelligent systems, also emphasizing the interrelation with the main intelligent technologies such as genetic algorithms – evolutionary computation, neural networks, fuzzy systems, evolvable hardware, DNA computing, artificial immune systems. A unitary whole of theory and application, the book provides readers with the fundamentals, background information, and practical methods for building a hybrid intelligent system. It treats a panoply of applications, including many in industry, educational systems, forecasting, financial engineering, and bioinformatics. This volume is useful to newcomers in the field because it quickly familiarizes them with engineering elements of developing hybrid intelligent systems and a wide range of real applications, including non-industrial applications. Researchers, developers and technically oriented managers can use the book for developing both new hybrid intelligent systems approaches and new applications requiring the hybridization of the typical tools and concepts to computational intelligence.
Download or read book Physico Chemical and Computational Approaches to Drug Discovery written by Javier Luque and published by Royal Society of Chemistry. This book was released on 2012-03-31 with total page 443 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling and simulation play a central role in academic and industrial research focused on physico-chemical properties and processes. The efforts carried out in this field have crystallized in a variety of models, simulation methods, and computational techniques that are examining the relationship between the structure, dynamics and functional role of biomolecules and their interactions. In particular, there has been a huge advance in the understanding of the molecular determinants that mediate the interaction between small compounds acting as ligands and their macromolecular targets. This book provides an updated description of the advances experienced in recent years in the field of molecular modeling and simulation of biomolecular recognition, with particular emphasis towards the development of efficient strategies in structure-based drug design.
Download or read book Annual Reports in Computational Chemistry written by Ralph A. Wheeler and published by Elsevier. This book was released on 2008-10-30 with total page 271 pages. Available in PDF, EPUB and Kindle. Book excerpt: Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students wishing to stay up-to-date on current developments in computational chemistry.* Broad coverage of computational chemistry and up-to-date information * Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings * Each chapter reviews the most recent literature on a specific topic of interest to computational chemists
Download or read book Proceedings of the International Conference on Frontiers of Intelligent Computing Theory and Applications FICTA 2013 written by Suresh Chandra Satapathy and published by Springer Science & Business Media. This book was released on 2013-10-05 with total page 553 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the papers presented at the Second International Conference on Frontiers in Intelligent Computing: Theory and Applications (FICTA-2013) held during 14-16 November 2013 organized by Bhubaneswar Engineering College (BEC), Bhubaneswar, Odisha, India. It contains 63 papers focusing on application of intelligent techniques which includes evolutionary computation techniques like genetic algorithm, particle swarm optimization techniques, teaching-learning based optimization etc for various engineering applications such as data mining, Fuzzy systems, Machine Intelligence and ANN, Web technologies and Multimedia applications and Intelligent computing and Networking etc.
Download or read book Encyclopedia of Bioinformatics and Computational Biology written by and published by Elsevier. This book was released on 2018-08-21 with total page 3421 pages. Available in PDF, EPUB and Kindle. Book excerpt: Encyclopedia of Bioinformatics and Computational Biology: ABC of Bioinformatics, Three Volume Set combines elements of computer science, information technology, mathematics, statistics and biotechnology, providing the methodology and in silico solutions to mine biological data and processes. The book covers Theory, Topics and Applications, with a special focus on Integrative –omics and Systems Biology. The theoretical, methodological underpinnings of BCB, including phylogeny are covered, as are more current areas of focus, such as translational bioinformatics, cheminformatics, and environmental informatics. Finally, Applications provide guidance for commonly asked questions. This major reference work spans basic and cutting-edge methodologies authored by leaders in the field, providing an invaluable resource for students, scientists, professionals in research institutes, and a broad swath of researchers in biotechnology and the biomedical and pharmaceutical industries. Brings together information from computer science, information technology, mathematics, statistics and biotechnology Written and reviewed by leading experts in the field, providing a unique and authoritative resource Focuses on the main theoretical and methodological concepts before expanding on specific topics and applications Includes interactive images, multimedia tools and crosslinking to further resources and databases
