Structural Analysis Using Computational Chemistry
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Structural Analysis Using Computational Chemistry
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Author : Norma-Aurea Rangel-Vázquez
language : en
Publisher: CRC Press
Release Date : 2022-09-01
Structural Analysis Using Computational Chemistry written by Norma-Aurea Rangel-Vázquez and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-01 with Science categories.
Computational chemistry is a science that allows researchers to study, characterize and predict the structure and stability of chemical systems. In other words: studying energy differences between different states to explain spectroscopic properties and reaction mechanisms at the atomic level. This field is gaining in relevance and strength due to field applications from chemical engineering, electrical engineering, electronics, biomedicine, biology, materials science, to name but a few. Structural Analysis using Computational Chemistry arises from the need to present the progress of computational chemistry in various application areas. Technical topics discussed in the book include: • Quantum mechanics and structural molecular study (AM1)• Application of quantum models in molecular analysis• Molecular analysis of insulin through controlled adsorption in hydrogels based on chitosan• Analysis and molecular characterization of organic materials for application in solar cells• Determination of thermodynamic properties of ionic liquids through molecular simulation
Structural Analysis Using Computational Chemistry
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Author : Norma Aurea Rangel-Vázquez
language : en
Publisher: River Publishers
Release Date : 2016-09-30
Structural Analysis Using Computational Chemistry written by Norma Aurea Rangel-Vázquez and has been published by River Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-09-30 with Science categories.
Computational chemistry is a science that allows researchers to study, characterize and predict the structure and stability of chemical systems. In other words: studying energy differences between different states to explain spectroscopic properties and reaction mechanisms at the atomic level. This field is gaining in relevance and strength due to field applications from chemical engineering, electrical engineering, electronics, biomedicine, biology, materials science, to name but a few. Structural Analysis using Computational Chemistry arises from the need to present the progress of computational chemistry in various application areas. Technical topics discussed in the book include: Quantum mechanics and structural molecular study (AM1)Application of quantum models in molecular analysisMolecular analysis of insulin through controlled adsorption in hydrogels based on chitosanAnalysis and molecular characterization of organic materials for application in solar cellsDetermination of thermodynamic properties of ionic liquids through molecular simulation
Computational Chemistry Methodology In Structural Biology And Materials Sciences
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Author : Tanmoy Chakraborty
language : en
Publisher: CRC Press
Release Date : 2017-10-03
Computational Chemistry Methodology In Structural Biology And Materials Sciences written by Tanmoy Chakraborty and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-03 with Science categories.
Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.
Molecular Aggregation
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Author : Angelo Gavezzotti
language : en
Publisher: OUP Oxford
Release Date : 2006-11-30
Molecular Aggregation written by Angelo Gavezzotti and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-11-30 with Science categories.
This book is divided in two parts. Part I provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds: quantum chemistry, the intermolecular potential, force field and molecular dynamics methods, structural correlation, and thermodynamics. This Part is written in simple and intuitive form, so that the reader may easily find there the essential background for the discussions in the second part. Part II exposes the present status of studies in the analysis, categorization, prediction and control, at a molecular level, of intermolecular interactions in liquids, solutions, mesophases, and crystals. The main focus is here on the links between energies, structures, and chemical or physical properties.
Reviews In Computational Chemistry
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Author : Abby L. Parrill
language : en
Publisher: John Wiley & Sons
Release Date : 2016-03-09
Reviews In Computational Chemistry written by Abby L. Parrill and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-09 with Science categories.
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding
Computational Chemistry Methods In Structural Biology
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Author : Christo Christov
language : en
Publisher: Academic Press
Release Date : 2011-09-23
Computational Chemistry Methods In Structural Biology written by Christo Christov and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-09-23 with Science categories.
Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology. Essential resource for protein chemists This volume features articles on Computational Chemistry methods in Structural Biology
Computational Quantum Chemistry
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Author : Joseph J W McDouall
language : en
Publisher: Royal Society of Chemistry
Release Date : 2015-11-09
Computational Quantum Chemistry written by Joseph J W McDouall and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-11-09 with Science categories.
Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book. Dr McDouall has more than 25 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.
Quick Guideline For Computational Drug Design Revised Edition
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Author : Sheikh Arslan Sehgal
language : en
Publisher: Bentham Science Publishers
Release Date : 2021-09-16
Quick Guideline For Computational Drug Design Revised Edition written by Sheikh Arslan Sehgal and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-09-16 with Science categories.
Bioinformatics allows researchers to answer biological questions with advanced computational methods which involves the application of statistics and mathematical modeling. Structural bioinformatics enables the prediction and analysis of 3D structures of macromolecules while Computer Aided Drug Designing (CADD) assists scientists to design effective active molecules against diseases. However, the concepts in structural bioinformatics and CADD can be complex to understand for students and educated laymen. This quick guideline is intended as a basic manual for beginner students and instructors involved in bioinformatics and computational chemistry courses. Readers will learn the basics of structural bioinformatics, primary and secondary analysis and prediction, structural visualization, structural analysis and molecular docking. The book provides the reader an easy to read summary of the tools and techniques in structural bioinformatics as well as their limitations. In this revised edition, the authors have updated information in a number of chapters with a specific focus on the section on protein structure visualization and evaluation. Additional information on protein-ligand interaction studies has also been provided in this new edition. Therefore, the book is a useful handbook for aspiring scholars who wish to learn the basic concepts in computational analysis of biomolecules.
Molecular Structure
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Author : Norman L. Allinger
language : en
Publisher: John Wiley & Sons
Release Date : 2010-12-15
Molecular Structure written by Norman L. Allinger and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-12-15 with Science categories.
A guide to analyzing the structures and properties of organic molecules Until recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy. Molecular Structure delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by: Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations Discussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules Illustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect Covering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected Using molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.
Reviews In Computational Chemistry Volume 22
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2006-02-10
Reviews In Computational Chemistry Volume 22 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-02-10 with Science categories.
FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY