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Computational Chemistry Methods in Structural Biology

Computational Chemistry Methods in Structural Biology PDF Author:
Publisher: Academic Press
ISBN: 0123864860
Category : Science
Languages : en
Pages : 360

Book Description
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 Chemistry Methods in Structural Biology

Computational Chemistry Methods in Structural Biology PDF Author:
Publisher: Academic Press
ISBN: 0123864860
Category : Science
Languages : en
Pages : 360

Book Description
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 Molecular Modelling in Structural Biology

Computational Molecular Modelling in Structural Biology PDF Author:
Publisher: Academic Press
ISBN: 012813917X
Category : Science
Languages : en
Pages : 154

Book Description
Computational Molecular modelling in Structural Biology, Volume 113, the latest release in the Advances in Protein Chemistry and Structural Biology, highlights new advances in the field, with this new volume presenting interesting chapters on charting the Bromodomain BRD4: Towards the Identification of Novel Inhibitors with Molecular Similarity and Receptor Mapping, and Computational Methods to Discover Compounds for the Treatment of Chagas Disease. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in the Advances in Protein Chemistry and Structural Biology series Updated, with the latest information on Computational Molecular Modelling in Structural Biology

Bioinformatics, Computational Chemistry and Structural Biology

Bioinformatics, Computational Chemistry and Structural Biology PDF Author: Chandra Sekar Ramanathan
Publisher:
ISBN:
Category :
Languages : en
Pages : 296

Book Description


Computational Structural Biology

Computational Structural Biology PDF Author: Torsten Schwede
Publisher: World Scientific
ISBN: 9812778780
Category : Science
Languages : en
Pages : 790

Book Description
This is a comprehensive introduction to Landau-Lifshitz equations and Landau-Lifshitz-Maxwell equations, beginning with the work by Yulin Zhou and Boling Guo in the early 1980s and including most of the work done by this Chinese group led by Zhou and Guo since. The book focuses on aspects such as the existence of weak solutions in multi dimensions, existence and uniqueness of smooth solutions in one dimension, relations with harmonic map heat flows, partial regularity and long time behaviors. The book is a valuable reference book for those who are interested in partial differential equations, geometric analysis and mathematical physics. It may also be used as an advanced textbook by graduate students in these fields.

Advance in Structural Bioinformatics

Advance in Structural Bioinformatics PDF Author: Dongqing Wei
Publisher: Springer
ISBN: 9401792453
Category : Science
Languages : en
Pages : 380

Book Description
This text examines in detail mathematical and physical modeling, computational methods and systems for obtaining and analyzing biological structures, using pioneering research cases as examples. As such, it emphasizes programming and problem-solving skills. It provides information on structure bioinformatics at various levels, with individual chapters covering introductory to advanced aspects, from fundamental methods and guidelines on acquiring and analyzing genomics and proteomics sequences, the structures of protein, DNA and RNA, to the basics of physical simulations and methods for conformation searches. This book will be of immense value to researchers and students in the fields of bioinformatics, computational biology and chemistry. Dr. Dongqing Wei is a Professor at the Department of Bioinformatics and Biostatistics, College of Life Science and Biotechnology, Shanghai Jiaotong University, Shanghai, China. His research interest is in the general area of structural bioinformatics.

Cheminformatics and Bioinformatics at the Interface with Systems Biology

Cheminformatics and Bioinformatics at the Interface with Systems Biology PDF Author: Aman Chandra Kaushik
Publisher: Royal Society of Chemistry
ISBN: 1839166045
Category : Science
Languages : en
Pages : 304

Book Description
The cost of drug development is increasing, and investment returns are decreasing. The number of drugs approved by FDA is in decline in terms of the number of new molecular entities (NMEs). Amongst the reasons noted for this are the adverse side effects and reduced efficiency of many of the potential compounds. This is a problem both for the pharmaceutical industry and for those suffering from diseases for which there are no or few available treatments. Advances in computational chemistry, computer science, structural biology and molecular biology have all contributed to improved drug design strategies and reduced the time taken for drug discovery. By interfacing cheminformatics and bioinformatics with systems biology we can create a powerful tool for understanding the mechanisms of patho-physiological systems and identifying lead molecules for various diseases. This integration of drug design approaches can also play a crucial role in the prediction and rationalization of drug effects and side effects, improving safety and efficacy and leading to better approval rates. Addressing the lack of knowledge on the fundamental aspects of the various computational tools for drug discovery, this book is a compilation of recent bioinformatics and cheminformatics approaches, and their integration with systems biology. Written primarily for researchers and academics in chem- and bioinformatics, it may also be a useful resource for advanced-level students.

Tutorials in Chemoinformatics

Tutorials in Chemoinformatics PDF Author: Alexandre Varnek
Publisher: John Wiley & Sons
ISBN: 1119137985
Category : Science
Languages : en
Pages : 665

Book Description
30 tutorials and more than 100 exercises in chemoinformatics, supported by online software and data sets Chemoinformatics is widely used in both academic and industrial chemical and biochemical research worldwide. Yet, until this unique guide, there were no books offering practical exercises in chemoinformatics methods. Tutorials in Chemoinformatics contains more than 100 exercises in 30 tutorials exploring key topics and methods in the field. It takes an applied approach to the subject with a strong emphasis on problem-solving and computational methodologies. Each tutorial is self-contained and contains exercises for students to work through using a variety of software packages. The majority of the tutorials are divided into three sections devoted to theoretical background, algorithm description and software applications, respectively, with the latter section providing step-by-step software instructions. Throughout, three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are available for free or at a modest cost to academics. The in-house software and data sets are available on a dedicated companion website. Key topics and methods covered in Tutorials in Chemoinformatics include: Data curation and standardization Development and use of chemical databases Structure encoding by molecular descriptors, text strings and binary fingerprints The design of diverse and focused libraries Chemical data analysis and visualization Structure-property/activity modeling (QSAR/QSPR) Ensemble modeling approaches, including bagging, boosting, stacking and random subspaces 3D pharmacophores modeling and pharmacological profiling using shape analysis Protein-ligand docking Implementation of algorithms in a high-level programming language Tutorials in Chemoinformatics is an ideal supplementary text for advanced undergraduate and graduate courses in chemoinformatics, bioinformatics, computational chemistry, computational biology, medicinal chemistry and biochemistry. It is also a valuable working resource for medicinal chemists, academic researchers and industrial chemists looking to enhance their chemoinformatics skills.

Computational Structural Biology

Computational Structural Biology PDF Author: Manuel Claude Peitsch
Publisher: World Scientific
ISBN: 9812778772
Category : Science
Languages : en
Pages : 790

Book Description
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.

Computational Chemistry Methodology in Structural Biology and Materials Sciences

Computational Chemistry Methodology in Structural Biology and Materials Sciences PDF Author: Tanmoy Chakraborty
Publisher:
ISBN: 9781771885683
Category : Amino acid sequence
Languages : en
Pages : 0

Book Description
"Cover"--"Half Title"--"Title" -- "Copyright" -- "Contents" -- "List of Contributors " -- "List of Abbreviations " -- "Preface " -- "About the Editors " -- "Part I: Computati onal Chemistry Methodology in Biological Activity " -- "Chapter 1. Study of pKa Values of Alkylamines Based on Density Functional Theory" -- "Chapter 2. A DFT Investigation of the Influence of ., . Unsaturation in Chemical Reactivity of Coumarin and Some Hydroxy Coumarins" -- "Chapter 3. M olecular Determinants of TRPC6 Channel Recognition by FKBP12" -- "Chapter 4. In Silico Design of PDHK Inhibitors: From Small Molecules to Large Fluorinated Compounds" -- "Part II: Computati onal Chemistry Methodology in Mat erials Science" -- "Chapter 5. The Smart Cyberinfrastructure: Space-Time Multiscale Approaches for Research and Technology" -- "Chapter 6. Application of Computational Methods to the Rational Design of Photoactive Materials for Solar Cells" -- "Chapter 7. Theoretical Studies on Adsorption of Organic Molecules on Metal Surface" -- "Chapter 8. A Comparative Theoretical Investigation on the Activation of C-H Bond in Methane on Mono and Bimetallic Pd and Pt Subnanoclusters" -- "Chapter 9. Theoretical Analysis: Electronic and Optical Properties of Small Cu-Ag Nano Alloy Clusters" -- "Chapter 10. M ultisolitons in SRR-Based Metamaterials in Klein-Gordon Lattices" -- "Chapter 11. Ab-Initio Techniques for Light Matter Interaction at the Nanoscale" -- "Chapter 12. S ynthesis and Characterization of Multi-Component Nanocrystalline High Entropy Alloy

Structural Bioinformatics

Structural Bioinformatics PDF Author: Jenny Gu
Publisher: John Wiley & Sons
ISBN: 1118210565
Category : Science
Languages : en
Pages : 1105

Book Description
Structural Bioinformatics was the first major effort to show the application of the principles and basic knowledge of the larger field of bioinformatics to questions focusing on macromolecular structure, such as the prediction of protein structure and how proteins carry out cellular functions, and how the application of bioinformatics to these life science issues can improve healthcare by accelerating drug discovery and development. Designed primarily as a reference, the first edition nevertheless saw widespread use as a textbook in graduate and undergraduate university courses dealing with the theories and associated algorithms, resources, and tools used in the analysis, prediction, and theoretical underpinnings of DNA, RNA, and proteins. This new edition contains not only thorough updates of the advances in structural bioinformatics since publication of the first edition, but also features eleven new chapters dealing with frontier areas of high scientific impact, including: sampling and search techniques; use of mass spectrometry; genome functional annotation; and much more. Offering detailed coverage for practitioners while remaining accessible to the novice, Structural Bioinformatics, Second Edition is a valuable resource and an excellent textbook for a range of readers in the bioinformatics and advanced biology fields. Praise for the previous edition: "This book is a gold mine of fundamental and practical information in an area not previously well represented in book form." —Biochemistry and Molecular Education "... destined to become a classic reference work for workers at all levels in structural bioinformatics...recommended with great enthusiasm for educators, researchers, and graduate students." —BAMBED "...a useful and timely summary of a rapidly expanding field." —Nature Structural Biology "...a terrific job in this timely creation of a compilation of articles that appropriately addresses this issue." —Briefings in Bioinformatics