Computational Chemistry Methodology In Structural Biology And Materials Sciences
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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.
Computational Chemistry Methods In Structural Biology
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Author :
language : en
Publisher: Academic Press
Release Date : 2011-09-13
Computational Chemistry Methods In Structural Biology written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-09-13 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
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
Computational Modeling From Chemistry To Materials To Biology Proceedings Of The 25th Solvay Conference On Chemistry
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Author : Kurt Wuthrich
language : en
Publisher: World Scientific
Release Date : 2020-12-21
Computational Modeling From Chemistry To Materials To Biology Proceedings Of The 25th Solvay Conference On Chemistry written by Kurt Wuthrich and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-12-21 with Science categories.
Chaired by K Wüthrich (Nobel Laureate in Chemistry, 2002) and co-chaired by B Weckhuysen, this by-invitation-only conference has gathered 39 participants — who are leaders in the field of computational modeling and its applications in Chemistry, Material Sciences and Biology. Highlights of the Conference Proceedings are short, prepared statements by all the participants and the records of lively discussions on the current and future perspectives in the field of computational modeling, from chemistry to materials to biology.
Computational Structural Biology
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Author : Manuel Claude Peitsch
language : en
Publisher: World Scientific
Release Date : 2008
Computational Structural Biology written by Manuel Claude Peitsch and has been published by World Scientific this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008 with Science categories.
This work covers the impact of computational structural biology on protein structure prediction methods, macromolecular function and protein design, and key methods in drug discovery. It also addresses the computational challenges of experimental approaches in structural biology.
Practical Aspects Of Computational Chemistry V
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Author : Jerzy Leszczynski
language : en
Publisher: Springer Nature
Release Date : 2021-10-21
Practical Aspects Of Computational Chemistry V written by Jerzy Leszczynski and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-10-21 with Science categories.
This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference “Current Trends in Computational Chemistry”, organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.
Computational Chemistry Methods
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Author : Ponnadurai Ramasami
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2020-08-10
Computational Chemistry Methods written by Ponnadurai Ramasami and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-08-10 with Science categories.
This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.
Multi Scale Quantum Models For Biocatalysis
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Author : Darrin M. York
language : en
Publisher: Springer Science & Business Media
Release Date : 2009-05-30
Multi Scale Quantum Models For Biocatalysis written by Darrin M. York and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-05-30 with Science categories.
“Multi-scale Quantum Models for Biocatalysis” explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics. This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes. This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.
Computational Methods For Large Systems
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Author : Jeffrey R. Reimers
language : en
Publisher: John Wiley & Sons
Release Date : 2011-08-24
Computational Methods For Large Systems written by Jeffrey R. Reimers 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 2011-08-24 with Science categories.
While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.
Reviews In Computational Chemistry Volume 26
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2008-11-19
Reviews In Computational Chemistry Volume 26 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 2008-11-19 with Science categories.
Computational chemistry is increasingly used in conjunction with organic, inorganic, medicinal, biological, physical, and analytical chemistry, biotechnology, materials science, and chemical physics. This series is essential in keeping those individuals involved in these fields abreast of recent developments in computational chemistry.