Quantum Mechanics In Drug Discovery

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Quantum Mechanics in Drug Discovery

Author : Alexander Heifetz
Publisher : Humana
ISBN 13 : 9781071602843
Total Pages : 360 pages
Book Rating : 4.6/5 (28 download)

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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 2021-02-18 with total page 360 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.

Quantum Mechanics in Drug Discovery

Author : N.B. Singh
Publisher : N.B. Singh
ISBN 13 :
Total Pages : 379 pages
Book Rating : 4./5 ( download)

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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.

A Handbook of Quantum Mechanics in Drug Discovery

Author : N.B. Singh
Publisher : N.B. Singh
ISBN 13 :
Total Pages : 394 pages
Book Rating : 4./5 ( download)

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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.

Quantum Mechanics in Drug Discovery

Author : Alexander Heifetz
Publisher : Humana
ISBN 13 : 9781071602812
Total Pages : 0 pages
Book Rating : 4.6/5 (28 download)

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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.

Computational Drug Design

Author : D. C. Young
Publisher : John Wiley & Sons
ISBN 13 : 9780470451847
Total Pages : 344 pages
Book Rating : 4.4/5 (518 download)

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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.

The Quantum Theory of Atoms in Molecules

Author : Chérif F. Matta
Publisher : John Wiley & Sons
ISBN 13 : 3527307486
Total Pages : 567 pages
Book Rating : 4.5/5 (273 download)

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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.

Einstein and the Quantum

Author : A. Douglas Stone
Publisher : Princeton University Press
ISBN 13 : 0691168563
Total Pages : 344 pages
Book Rating : 4.6/5 (911 download)

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Book Synopsis Einstein and the Quantum by : A. Douglas Stone

Download or read book Einstein and the Quantum written by A. Douglas Stone and published by Princeton University Press. This book was released on 2015-10-06 with total page 344 pages. Available in PDF, EPUB and Kindle. Book excerpt: The untold story of Albert Einstein's role as the father of quantum theory Einstein and the Quantum reveals for the first time the full significance of Albert Einstein's contributions to quantum theory. Einstein famously rejected quantum mechanics, observing that God does not play dice. But, in fact, he thought more about the nature of atoms, molecules, and the emission and absorption of light—the core of what we now know as quantum theory—than he did about relativity. A compelling blend of physics, biography, and the history of science, Einstein and the Quantum shares the untold story of how Einstein—not Max Planck or Niels Bohr—was the driving force behind early quantum theory. It paints a vivid portrait of the iconic physicist as he grappled with the apparently contradictory nature of the atomic world, in which its invisible constituents defy the categories of classical physics, behaving simultaneously as both particle and wave. And it demonstrates how Einstein's later work on the emission and absorption of light, and on atomic gases, led directly to Erwin Schrödinger's breakthrough to the modern form of quantum mechanics. The book sheds light on why Einstein ultimately renounced his own brilliant work on quantum theory, due to his deep belief in science as something objective and eternal.

Introduction to Quantum Mechanics

Author : S.M. Blinder
Publisher : Academic Press
ISBN 13 : 0128223111
Total Pages : 436 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Introduction to Quantum Mechanics by : S.M. Blinder

Download or read book Introduction to Quantum Mechanics written by S.M. Blinder and published by Academic Press. This book was released on 2020-10-09 with total page 436 pages. Available in PDF, EPUB and Kindle. Book excerpt: Introduction to Quantum Mechanics, 2nd Edition provides an accessible, fully updated introduction to the principles of quantum mechanics. It outlines the fundamental concepts of quantum theory, discusses how these arose from classic experiments in chemistry and physics, and presents the quantum-mechanical foundations of current scientific developments.Beginning with a solid introduction to the key principles underpinning quantum mechanics in Part 1, the book goes on to expand upon these in Part 2, where fundamental concepts such as molecular structure and chemical bonding are discussed. Finally, Part 3 discusses applications of this quantum theory across some newly developing applications, including chapters on Density Functional Theory, Statistical Thermodynamics and Quantum Computing.Drawing on the extensive experience of its expert author, Introduction to Quantum Mechanics, 2nd Edition is a lucid introduction to the principles of quantum mechanics for anyone new to the field, and a useful refresher on fundamental knowledge and latest developments for those varying degrees of background. Presents a fully updated accounting that reflects the most recent developments in Quantum Theory and its applications Includes new chapters on Special Functions, Density Functional Theory, Statistical Thermodynamics and Quantum Computers Presents additional problems and exercises to further support learning

Biophysical and Computational Tools in Drug Discovery

Author : Anil Kumar Saxena
Publisher : Springer Nature
ISBN 13 : 3030852814
Total Pages : 405 pages
Book Rating : 4.0/5 (38 download)

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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.

Drug Design

Author : Kenneth M. Merz
Publisher : Cambridge University Press
ISBN 13 : 0521887232
Total Pages : 289 pages
Book Rating : 4.5/5 (218 download)

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Book Synopsis Drug Design by : Kenneth M. Merz

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.

Computational Medicinal Chemistry for Drug Discovery

Author : Patrick Bultinck
Publisher : CRC Press
ISBN 13 : 9780203913390
Total Pages : 844 pages
Book Rating : 4.9/5 (133 download)

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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.

Computational Chemistry

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
ISBN 13 : 0306483912
Total Pages : 474 pages
Book Rating : 4.3/5 (64 download)

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Book Synopsis Computational Chemistry by : Errol G. Lewars

Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.

The Application of Quantum Mechanics in Reactivity of Molecules

Author : Sérgio F. Sousa
Publisher : MDPI
ISBN 13 : 3036506586
Total Pages : 182 pages
Book Rating : 4.0/5 (365 download)

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Book Synopsis The Application of Quantum Mechanics in Reactivity of Molecules by : Sérgio F. Sousa

Download or read book The Application of Quantum Mechanics in Reactivity of Molecules written by Sérgio F. Sousa and published by MDPI. This book was released on 2021-03-19 with total page 182 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity.

Quantum Mechanics of Non-Hamiltonian and Dissipative Systems

Author : Vasily Tarasov
Publisher : Elsevier
ISBN 13 : 9780080559711
Total Pages : 530 pages
Book Rating : 4.5/5 (597 download)

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Book Synopsis Quantum Mechanics of Non-Hamiltonian and Dissipative Systems by : Vasily Tarasov

Download or read book Quantum Mechanics of Non-Hamiltonian and Dissipative Systems written by Vasily Tarasov and published by Elsevier. This book was released on 2008-06-06 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Mechanics of Non-Hamiltonian and Dissipative Systems is self-contained and can be used by students without a previous course in modern mathematics and physics. The book describes the modern structure of the theory, and covers the fundamental results of last 15 years. The book has been recommended by Russian Ministry of Education as the textbook for graduate students and has been used for graduate student lectures from 1998 to 2006. • Requires no preliminary knowledge of graduate and advanced mathematics • Discusses the fundamental results of last 15 years in this theory • Suitable for courses for undergraduate students as well as graduate students and specialists in physics mathematics and other sciences

Molecular Quantum Dynamics

Author : Fabien Gatti
Publisher : Springer Science & Business Media
ISBN 13 : 3642452906
Total Pages : 281 pages
Book Rating : 4.6/5 (424 download)

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Book Synopsis Molecular Quantum Dynamics by : Fabien Gatti

Download or read book Molecular Quantum Dynamics written by Fabien Gatti and published by Springer Science & Business Media. This book was released on 2014-04-09 with total page 281 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.

Quantum Modeling of Complex Molecular Systems

Author : Jean-Louis Rivail
Publisher : Springer
ISBN 13 : 3319216260
Total Pages : 523 pages
Book Rating : 4.3/5 (192 download)

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Book Synopsis Quantum Modeling of Complex Molecular Systems by : Jean-Louis Rivail

Download or read book Quantum Modeling of Complex Molecular Systems written by Jean-Louis Rivail and published by Springer. This book was released on 2015-10-13 with total page 523 pages. Available in PDF, EPUB and Kindle. Book excerpt: This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

The Old Quantum Theory

Author : D. Ter Haar
Publisher : Elsevier
ISBN 13 : 1483151964
Total Pages : 217 pages
Book Rating : 4.4/5 (831 download)

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Book Synopsis The Old Quantum Theory by : D. Ter Haar

Download or read book The Old Quantum Theory written by D. Ter Haar and published by Elsevier. This book was released on 2016-07-07 with total page 217 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Old Quantum Theory explains how the classical laws were modified by Planck, Einstein, Rutherford, Bohr, and other contributors to account for atomic phenomena, comprising the development of quantum theory from its start at the very end of the 19th century until the beginning of the 20th century. This book begins by discussing Planck's discovery of his radiation law, followed by Einstein's introduction to quanta. Next is a description of the Rutherford model of the atom and Bohr's postulates, which are confirmed by the Franck-Hertz experiment. This selection concludes with a description of how Bohr's theory could explain the main features of the atomic spectra. A brief summary of other important developments in the period are also elaborated. This publication is beneficial to students and researchers conducting work on the history of quantum mechanics from the 1900s to the development of wave mechanics.