Searching For Molecular Solutions
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Searching For Molecular Solutions
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Author : Ian S. Dunn
language : en
Publisher: John Wiley & Sons
Release Date : 2010-01-05
Searching For Molecular Solutions written by Ian S. Dunn 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 2010-01-05 with Science categories.
A comprehensive look at empirical approaches to molecular discovery, their relationships with rational design, and the future of both Empirical methods of discovery, along with serendipitous and rational design approaches, have played an important role in human history. Searching for Molecular Solutions compares empirical discovery strategies for biologically useful molecules with serendipitous discovery and rational design, while also considering the strengths and limitations of empirical pathways to molecular discovery. Logically arranged, this text examines the different modes of molecular discovery, empha-sizing the historical and ongoing importance of empirical strategies. Along with a broad overview of the subject matter, Searching for Molecular Solutions explores: The differing modes of molecular discovery Biological precedents for evolutionary approaches Directed evolutionary methods and related areas Enzyme evolution and design Functional nucleic acid discovery Antibodies and other recognition molecules General aspects of molecular recognition Small molecule discovery approaches Rational molecular design The interplay between empirical and rational strategies and their ongoing roles in the future of molecular discovery Searching for Molecular Solutions covers several major areas of modern research, development, and practical applications of molecular sciences. This text offers empirical-rational principles of broad relevance to scientists, professionals, and students interested in general aspects of molecular discovery, as well as the thought processes behind experimental approaches.
Search And Optimization By Metaheuristics
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Author : Ke-Lin Du
language : en
Publisher: Birkhäuser
Release Date : 2016-07-20
Search And Optimization By Metaheuristics written by Ke-Lin Du and has been published by Birkhäuser this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-07-20 with Computers categories.
This textbook provides a comprehensive introduction to nature-inspired metaheuristic methods for search and optimization, including the latest trends in evolutionary algorithms and other forms of natural computing. Over 100 different types of these methods are discussed in detail. The authors emphasize non-standard optimization problems and utilize a natural approach to the topic, moving from basic notions to more complex ones. An introductory chapter covers the necessary biological and mathematical backgrounds for understanding the main material. Subsequent chapters then explore almost all of the major metaheuristics for search and optimization created based on natural phenomena, including simulated annealing, recurrent neural networks, genetic algorithms and genetic programming, differential evolution, memetic algorithms, particle swarm optimization, artificial immune systems, ant colony optimization, tabu search and scatter search, bee and bacteria foraging algorithms, harmony search, biomolecular computing, quantum computing, and many others. General topics on dynamic, multimodal, constrained, and multiobjective optimizations are also described. Each chapter includes detailed flowcharts that illustrate specific algorithms and exercises that reinforce important topics. Introduced in the appendix are some benchmarks for the evaluation of metaheuristics. Search and Optimization by Metaheuristics is intended primarily as a textbook for graduate and advanced undergraduate students specializing in engineering and computer science. It will also serve as a valuable resource for scientists and researchers working in these areas, as well as those who are interested in search and optimization methods.
Methods And Algorithms For Molecular Docking Based Drug Design And Discovery
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Author : Dastmalchi, Siavoush
language : en
Publisher: IGI Global
Release Date : 2016-05-03
Methods And Algorithms For Molecular Docking Based Drug Design And Discovery written by Dastmalchi, Siavoush and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-05-03 with Medical categories.
The role of technology in the medical field has resulted in significant developments within the pharmaceutical industry. Computational approaches have emerged as a crucial method in further advancing drug design and development. Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery presents emerging research on the application of computer-assisted design methods for drugs, emphasizing the benefits and improvements that molecular docking has caused within the pharmaceutical industry. Focusing on validation methods, search algorithms, and scoring functions, this book is a pivotal resource for professionals, researchers, students, and practitioners in the field of theoretical and computational chemistry.
Molecular Design
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Author : Gisbert Schneider
language : en
Publisher: John Wiley & Sons
Release Date : 2008-02-26
Molecular Design written by Gisbert Schneider 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 2008-02-26 with Science categories.
This first introductory-level textbook on the design of small molecules is written with the first-time user in mind. Aimed at students and scientists alike, it uses computer-based methods to design and analyze such small molecules as drugs, enzyme inhibitors, probes and markers for biomolecules. Both authors have extensive practical experience of modeling and design and share their knowledge of what can and cannot be done with computer-assisted design. Divided into four sections, the book begins with a look at molecular objects and design objectives, including molecular geometry, properties, recognition and dynamics. Two further sections deal with virtual synthesis and screening, while the final section covers navigation in chemical space. The result is a textbook that takes the modeler one step further, to the de novo design of functional molecules. With its study questions at the end of each learning unit, this is equally suitable for teaching and self-learning.
Macromolecular Crystallography Protocols Volume 2
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Author : Sylvie Doublie
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-02-05
Macromolecular Crystallography Protocols Volume 2 written by Sylvie Doublie 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 2008-02-05 with Science categories.
In the decade since publication of the first edition of Crystallographic Methods and Protocols the field has seen several major developments that have both accelerated the pace of structure determination and made crystallography accessible to a broader range of investigators. Volume I, Preparation and Crystallization of Macromolecules is dedicated to the crystallization and ways to increase the odds of obtaining crystals in macromolecules, while Volume 2, Structure Determination, covers both computational methods for characterizing crystals and solving structures.
Biomolecular Crystallography
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Author : Bernhard Rupp
language : en
Publisher: Garland Science
Release Date : 2009-10-20
Biomolecular Crystallography written by Bernhard Rupp and has been published by Garland Science this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-10-20 with Science categories.
Synthesizing over thirty years of advances into a comprehensive textbook, Biomolecular Crystallography describes the fundamentals, practices, and applications of protein crystallography. Illustrated in full-color by the author, the text describes mathematical and physical concepts in accessible and accurate language. Biomolecular Crystallography will be a valuable resource for advanced undergraduate and graduate students and practitioners in structural biology, crystallography, and structural bioinformatics.
Structure Determination By X Ray Crystallography
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Author : Mark F.C. Ladd
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Structure Determination By X Ray Crystallography written by Mark F.C. Ladd 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 2012-12-06 with Science categories.
I was highly flattered when I was asked by Mark Ladd and Rex Palmer if I would write the Foreword to this Fourth Edition of their book. "Ladd & Palmer" is such a well-known and classic book on the subject of crystal structure determination, one of the standards in the field: I did feel daunted by the prospect, and wondered if I could do justice to it. The determination of crystal structures by X-ray crystallography has come a long way since the 1912 discoveries of von Laue and the Braggs. In the intervening years great advances have been made, so that today it is almost taken for granted that crystal structures can be determined in which hundreds, if not thousands, of sepa rate atomic positions can be found with apparent ease. In the early years the struc tures of relatively simple materials, such as the alkali halides, were often argued over and even disputed, whereas today we routinely see published structures of most complex molecular crystals, including the structures of viruses and proteins.
Evolutionary Algorithms In Molecular Design
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Author : David E. Clark
language : en
Publisher: John Wiley & Sons
Release Date : 2008-11-21
Evolutionary Algorithms In Molecular Design written by David E. Clark 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 2008-11-21 with Science categories.
When trying to find new methods and problem-solving strategies for their research, scientists often turn to nature for inspiration. An excellent example of this is the application of Darwin's Theory of Evolution, particularly the notion of the 'survival of the fittest', in computer programs designed to search for optimal solutions to many kinds of problems. These 'evolutionary algorithms' start from a population of possible solutions to a given problem and, by applying evolutionary principles, evolve successive generations with improved characteristics until an optimal, or near-optimal, solution is obtained. This book highlights the versatility of evolutionary algorithms in areas of relevance to molecular design with a particular focus on drug design. The authors, all of whom are experts in their field, discuss the application of these computational methods to a wide range of research problems including conformational analysis, chemometrics and quantitative structure-activity relationships, de novo molecular design, chemical structure handling, combinatorial library design, and the study of protein folding. In addition, the use of evolutionary algorithms in the determination of structures by X-ray crystallography and NMR spectroscopy is also covered. These state-of-the-art reviews, together with a discussion of new techniques and future developments in the field, make this book a truly valuable and highly up-to-date resource for anyone engaged in the application or development of computer-assisted methods in scientific research.
Crystals X Rays And Proteins
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Author : Dennis Sherwood
language : en
Publisher: Oxford University Press
Release Date : 2011
Crystals X Rays And Proteins written by Dennis Sherwood and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with Language Arts & Disciplines categories.
Information derived from X-ray crystal structures of biological molecules allows us to explain their functions in living organisms in extraordinary detail, and to develop drugs to treat disease. This book describes the principles and practice of X-ray diffraction as a key technique at the forefront of new discoveries in biology and medicine.
Macromolecular Crystallography
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Author : Mark R. Sanderson
language : en
Publisher: OUP Oxford
Release Date : 2007-08-23
Macromolecular Crystallography written by Mark R. Sanderson and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-08-23 with Science categories.
Macromolecular Crystallography is the study of macromolecules (proteins and nucleic acids) using X-ray crystallographic techniques in order to determine their molecular structure. The knowledge of accurate molecular structures is a pre-requisite for rational drug design, and for structure-based function studies to aid the development of effective therapeutic agents and drugs. The successful determination of the complete genome (genetic sequence) of several species (including humans) has recently directed scientific attention towards identifying the structure and function of the complete complement of proteins that make up that species; a new and rapidly growing field of study called 'structural genomics'. There are now several important and well-funded global initiatives in operation to identify all of the proteins of key model species. One of the main requirements for these initiatives is a high-throughput crystallization facility to speed-up the protein identification process. The extent to which these technologies have advanced, calls for an updated review of current crystallographic theory and practice. This practical reference book features the latest conventional and high-throughput methods, and includes contributions from a team of internationally recognized leaders and experts. It will be of relevance and use to graduate students, research scientists and professionals currently working in the field of conventional and high-throughput macromolecular crystallography.