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A Handbook Of Quantum Mechanics In Drug Discovery
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Book Synopsis A Handbook of Quantum Mechanics in Drug Discovery by : N.B. Singh
Download or read book A Handbook of Quantum Mechanics in Drug Discovery written by N.B. Singh and published by N.B. Singh. This book was released on with total page 394 pages. Available in PDF, EPUB and Kindle. Book excerpt: "A Handbook of Quantum Mechanics in Drug Discovery" is a comprehensive guide tailored for absolute beginners without a mathematical background, offering a clear and accessible introduction to the intricate realm of quantum mechanics as applied to the field of drug discovery. Through simplified explanations and practical examples, this handbook demystifies complex concepts, providing readers with a foundational understanding of quantum mechanics principles and their crucial role in modern pharmaceutical research. From elucidating the electronic structure of molecules to exploring quantum algorithms for drug design and prediction, this book equips readers with the essential knowledge and insights necessary to navigate the intersection of quantum mechanics and drug discovery with confidence and clarity.
Book Synopsis Quantum Mechanics in Drug Discovery by : N.B. Singh
Download or read book Quantum Mechanics in Drug Discovery written by N.B. Singh and published by N.B. Singh. This book was released on with total page 379 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Quantum Mechanics in Drug Discovery" is an illuminating guide that navigates the intersection of quantum mechanics and pharmaceutical research. Designed for scientists, researchers, and professionals in the field of drug discovery, this book explores the crucial role of quantum mechanics in understanding molecular interactions, electronic structures, and the behavior of chemical compounds. Covering principles such as quantum molecular modeling and computational chemistry, the book provides valuable insights into predicting and optimizing drug properties with precision. With clarity and practical relevance, it serves as an indispensable resource for those seeking a deeper understanding of how quantum mechanics contributes to the advancement of drug development and innovation.
Book Synopsis Quantum Mechanics in Drug Discovery by : Alexander Heifetz
Download or read book Quantum Mechanics in Drug Discovery written by Alexander Heifetz and published by Humana. This book was released on 2020-02-04 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume looks at applications of quantum mechanical (QM) methods in drug discovery. The chapters in this book describe how QM approaches can be applied to address key drug discovery issues, such as characterizing protein-water-ligand and protein-protein interactions, providing estimates of binding affinities, determining ligand energies and bioactive conformations, refinement of molecular geometries, scoring docked protein–ligand poses, describing molecular similarity, structure–activity-relationship (SAR) analysis, and ADMET prediction. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary software and tools, step-by-step, readily reproducible modeling protocols, and tips on troubleshooting and avoiding known pitfalls. Cutting-edge and unique, Quantum Mechanics in Drug Discovery is a valuable resource for structural and molecular biologists, computational and medicinal chemists, pharmacologists, and drug designers.
Book Synopsis Computational Drug Design by : D. C. Young
Download or read book Computational Drug Design written by D. C. Young and published by John Wiley & Sons. This book was released on 2009-01-28 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.
Book Synopsis Methods Development in Quantum Mechanics and Molecular Mechanics for Drug Discovery by :
Download or read book Methods Development in Quantum Mechanics and Molecular Mechanics for Drug Discovery written by and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The development of a novel algorithm for treating interloop interactions in proteins will be presented in the context of the Protein Local Optimization Program (PLOP). Finally, the details of a next-generation scoring function, called WSCORE, for molecular docking is presented along with application to MCL-1.
Book Synopsis The Quantum Theory of Atoms in Molecules by : Chérif F. Matta
Download or read book The Quantum Theory of Atoms in Molecules written by Chérif F. Matta and published by John Wiley & Sons. This book was released on 2007-04-09 with total page 567 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.
Book Synopsis Biophysical and Computational Tools in Drug Discovery by : Anil Kumar Saxena
Download or read book Biophysical and Computational Tools in Drug Discovery written by Anil Kumar Saxena and published by Springer Nature. This book was released on 2021-10-18 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews recent physicochemical and biophysical techniques applied in drug discovery research, and it outlines the latest advances in computational drug design. Divided into 10 chapters, the book discusses about the role of structural biology in drug discovery, and offers useful application cases of several biophysical and computational methods, including time-resolved fluorometry (TRF) with Förster resonance energy transfer (FRET), X-Ray crystallography, nuclear magnetic resonance spectroscopy, mass spectroscopy, generative machine learning for inverse molecular design, quantum mechanics/molecular mechanics (QM/MM,ONIOM) and quantum molecular dynamics (QMT) methods. Particular attention is given to computational search techniques applied to peptide vaccines using novel mathematical descriptors and structure and ligand-based virtual screening techniques in drug discovery research. Given its scope, the book is a valuable resource for students, researchers and professionals from pharmaceutical industry interested in drug design and discovery.
Book Synopsis Molecular Connectivity in Chemistry and Drug Research by : Lemont Kier
Download or read book Molecular Connectivity in Chemistry and Drug Research written by Lemont Kier and published by Elsevier. This book was released on 2012-12-02 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: Medicinal Chemistry, Volume 14: Molecular Connectivity in Chemistry and Drug Research is a 10-chapter text that focuses on the molecular connectivity approach for quantitative evaluation of molecular structure of drugs. Molecular connectivity is a nonempirical derivation of numerical value that encode within them sufficient information to relate to many physicochemical and biological properties. This book outlines first the development of molecular connectivity approach, followed by considerable chapters on its application to evaluation of physicochemical properties of drugs. Other chapters explore the application of molecular connectivity to structure-activity studies in medicinal chemistry. The final chapters provide some reflections, challenges, and potential areas of investigation of molecular connectivity. Advanced undergraduate or graduate students in medicinal chemistry or pharmacology, practicing scientists, and theoretical chemists will find this book invaluable.
Book Synopsis Computational Medicinal Chemistry for Drug Discovery by : Patrick Bultinck
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 844 pages. Available in PDF, EPUB and Kindle. Book excerpt: Observing computational chemistry's proven value to the introduction of new medicines, Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than 50 preeminent scientists, this book surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling. It also 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 Drug Design written by Kenneth M. Merz and published by Cambridge University Press. This book was released on 2010-05-31 with total page 289 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a complete snapshot of various experimental approaches to structure-based and ligand-based drug design and is illustrated with more than 200 images.
Download or read book Computational Drug Discovery written by and published by . This book was released on 2024 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author :Richard F. W. Bader Publisher :Oxford University Press on Demand ISBN 13 :9780198558651 Total Pages :438 pages Book Rating :4.5/5 (586 download)
Book Synopsis Atoms in Molecules by : Richard F. W. Bader
Download or read book Atoms in Molecules written by Richard F. W. Bader and published by Oxford University Press on Demand. This book was released on 1994 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: The molecular structure hypothesis - that a molecule is a collection of atoms linked by a network of bonds - was forged in the crucible of nineteenth century experimental chemistry and has continued to serve as the principal means of ordering and classifying the observations of chemistry. There is a difficulty with the hypothesis, however, in that it is not related directly to the physics which governs the motions of the nuclei and electrons that make up the atoms and the bonds. It isthe purpose of this important book - now available in paperback for the first time - to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties ofmatter at the atomic level, in the belief that the transformation of qualitative concepts into a qualitative theory will serve to deepen our understanding of chemistry.
Book Synopsis Applied Biophysics for Drug Discovery by : Donald Huddler
Download or read book Applied Biophysics for Drug Discovery written by Donald Huddler and published by John Wiley & Sons. This book was released on 2017-10-02 with total page 148 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applied Biophysics for Drug Discovery is a guide to new techniques and approaches to identifying and characterizing small molecules in early drug discovery. Biophysical methods are reasserting their utility in drug discovery and through a combination of the rise of fragment-based drug discovery and an increased focus on more nuanced characterisation of small molecule binding, these methods are playing an increasing role in discovery campaigns. This text emphasizes practical considerations for selecting and deploying core biophysical method, including but not limited to ITC, SPR, and both ligand-detected and protein-detected NMR. Topics covered include: • Design considerations in biophysical-based lead screening • Thermodynamic characterization of protein-compound interactions • Characterizing targets and screening reagents with HDX-MS • Microscale thermophoresis methods (MST) • Screening with Weak Affinity Chromatography • Methods to assess compound residence time • 1D-NMR methods for hit identification • Protein-based NMR methods for SAR development • Industry case studies integrating multiple biophysical methods This text is ideal for academic investigators and industry scientists planning hit characterization campaigns or designing and optimizing screening strategies.
Author :Institute of Directors Publisher :Institute of Directors IOD India ISBN 13 :8195187226 Total Pages :112 pages Book Rating :4.1/5 (951 download)
Book Synopsis A Handbook on Board's Preparedness on Transformative Technonolgies by : Institute of Directors
Download or read book A Handbook on Board's Preparedness on Transformative Technonolgies written by Institute of Directors and published by Institute of Directors IOD India. This book was released on with total page 112 pages. Available in PDF, EPUB and Kindle. Book excerpt: This handbook aims to equip you with the necessary knowledge and tools to effectively navigate digital transformation and leverage transformative technologies for sustainable business growth. It explores key concepts, emerging trends, and best practices that will enable boards to adapt to the digital age and make informed decisions. From understanding the fundamentals of transformative technologies to exploring their implications on governance, strategy, risk management, and innovation, this handbook provides practical insights and case studies.
Book Synopsis Quantum Computing Exam Study Guide by : Cybellium
Download or read book Quantum Computing Exam Study Guide written by Cybellium and published by Cybellium. This book was released on with total page 225 pages. Available in PDF, EPUB and Kindle. Book excerpt: Welcome to the forefront of knowledge with Cybellium, your trusted partner in mastering the cuttign-edge fields of IT, Artificial Intelligence, Cyber Security, Business, Economics and Science. Designed for professionals, students, and enthusiasts alike, our comprehensive books empower you to stay ahead in a rapidly evolving digital world. * Expert Insights: Our books provide deep, actionable insights that bridge the gap between theory and practical application. * Up-to-Date Content: Stay current with the latest advancements, trends, and best practices in IT, Al, Cybersecurity, Business, Economics and Science. Each guide is regularly updated to reflect the newest developments and challenges. * Comprehensive Coverage: Whether you're a beginner or an advanced learner, Cybellium books cover a wide range of topics, from foundational principles to specialized knowledge, tailored to your level of expertise. Become part of a global network of learners and professionals who trust Cybellium to guide their educational journey. www.cybellium.com
Book Synopsis Molecular Orbital Theory In Drug Research by : Lemont Kier
Download or read book Molecular Orbital Theory In Drug Research written by Lemont Kier and published by Elsevier. This book was released on 2012-12-02 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: Medicinal Chemistry, Volume 10: Molecular Orbital Theory in Drug Research is a 12-chapter text that emerged from a series of lectures presented to graduate students in medicinal chemistry at the University of Michigan. After dealing with the general considerations of drug phenomena and quantum theory, this book goes on exploring the various molecular orbital calculation methods and the significance of molecular orbital indices. The subsequent chapters on the applications of molecular orbital theory are organized on the basis of physical chemical phenomena concluded from the studies described to be involved in the biological activity. These chapters also look into the correlations between indices reflecting covalent bond formation and biological activity. This text further examines the charge transfer mechanisms of several drug classes. The remaining chapters are devoted to the use of molecular orbital theory in several aspects of drug research, including molecular conformation, acid-base phenomena, hydrogen bonding, and dispersion forces. This work is directed to the advanced undergraduate or graduate students in medicinal chemistry or pharmacology, as well as to the practicing scientists interested in acquiring some understanding of molecular orbital theory. Theoretical chemists seeking information on biological phenomena amenable to semiempirical molecular orbital study will find this book invaluable.
Book Synopsis Computational Neuroscience in Epilepsy by : Ivan Soltesz
Download or read book Computational Neuroscience in Epilepsy written by Ivan Soltesz and published by Academic Press. This book was released on 2011-09-02 with total page 649 pages. Available in PDF, EPUB and Kindle. Book excerpt: Epilepsy is a neurological disorder that affects millions of patients worldwide and arises from the concurrent action of multiple pathophysiological processes. The power of mathematical analysis and computational modeling is increasingly utilized in basic and clinical epilepsy research to better understand the relative importance of the multi-faceted, seizure-related changes taking place in the brain during an epileptic seizure. This groundbreaking book is designed to synthesize the current ideas and future directions of the emerging discipline of computational epilepsy research. Chapters address relevant basic questions (e.g., neuronal gain control) as well as long-standing, critically important clinical challenges (e.g., seizure prediction). Computational Neuroscience in Epilepsy should be of high interest to a wide range of readers, including undergraduate and graduate students, postdoctoral fellows and faculty working in the fields of basic or clinical neuroscience, epilepsy research, computational modeling and bioengineering. - Covers a wide range of topics from molecular to seizure predictions and brain implants to control seizures - Contributors are top experts at the forefront of computational epilepsy research - Chapter contents are highly relevant to both basic and clinical epilepsy researchers
