Quantum Mechanics In Drug Discovery

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Quantum Mechanics in Drug Discovery

Alexander Heifetz
Quantum Mechanics in Drug Discovery Book PDF

Author : Alexander Heifetz
Publisher : Humana
Page : 360 pages
File Size : 51,7 Mb
Release : 2021-02-18
Category : Medical
ISBN : 1071602845

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Quantum Mechanics in Drug Discovery by Alexander Heifetz Pdf

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

N.B. Singh
Quantum Mechanics in Drug Discovery Book PDF

Author : N.B. Singh
Publisher : N.B. Singh
Page : 379 pages
File Size : 55,6 Mb
Release : 2024-06-03
Category : Science
ISBN : 8210379456XXX

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Quantum Mechanics in Drug Discovery by N.B. Singh Pdf

"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.

Quantum Mechanics in Drug Discovery

Alexander Heifetz
Quantum Mechanics in Drug Discovery Book PDF

Author : Alexander Heifetz
Publisher : Humana
Page : 0 pages
File Size : 47,6 Mb
Release : 2020-02-04
Category : Medical
ISBN : 1071602810

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Quantum Mechanics in Drug Discovery by Alexander Heifetz Pdf

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

D. C. Young
Computational Drug Design Book PDF

Author : D. C. Young
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 51,5 Mb
Release : 2009-01-28
Category : Science
ISBN : 047045184X

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Computational Drug Design by D. C. Young Pdf

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.

A Handbook of Quantum Mechanics in Drug Discovery

N.B. Singh
A Handbook of Quantum Mechanics in Drug Discovery Book PDF

Author : N.B. Singh
Publisher : N.B. Singh
Page : 394 pages
File Size : 51,6 Mb
Release : 2024-06-03
Category : Science
ISBN : 8210379456XXX

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A Handbook of Quantum Mechanics in Drug Discovery by N.B. Singh Pdf

"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.

The Quantum Theory of Atoms in Molecules

Chérif F. Matta,Russell J. Boyd
The Quantum Theory of Atoms in Molecules Book PDF

Author : Chérif F. Matta,Russell J. Boyd
Publisher : John Wiley & Sons
Page : 567 pages
File Size : 53,5 Mb
Release : 2007-04-09
Category : Science
ISBN : 9783527307487

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The Quantum Theory of Atoms in Molecules by Chérif F. Matta,Russell J. Boyd Pdf

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.

Biophysical and Computational Tools in Drug Discovery

Anil Kumar Saxena
Biophysical and Computational Tools in Drug Discovery Book PDF

Author : Anil Kumar Saxena
Publisher : Springer Nature
Page : 405 pages
File Size : 54,8 Mb
Release : 2021-10-18
Category : Science
ISBN : 9783030852818

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Biophysical and Computational Tools in Drug Discovery by Anil Kumar Saxena Pdf

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.

The Application of Quantum Mechanics in Reactivity of Molecules

Sérgio F. Sousa
The Application of Quantum Mechanics in Reactivity of Molecules Book PDF

Author : Sérgio F. Sousa
Publisher : MDPI
Page : 182 pages
File Size : 55,9 Mb
Release : 2021-03-19
Category : Science
ISBN : 9783036506586

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The Application of Quantum Mechanics in Reactivity of Molecules by Sérgio F. Sousa Pdf

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.

Drug Design

Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds
Drug Design Book PDF

Author : Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds
Publisher : Cambridge University Press
Page : 289 pages
File Size : 46,6 Mb
Release : 2010-05-31
Category : Medical
ISBN : 9780521887236

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Drug Design by Kenneth M. Merz,Dagmar Ringe,Charles H. Reynolds Pdf

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.

Molecular Connectivity in Chemistry and Drug Research

Lemont Kier
Molecular Connectivity in Chemistry and Drug Research Book PDF

Author : Lemont Kier
Publisher : Elsevier
Page : 272 pages
File Size : 47,6 Mb
Release : 2012-12-02
Category : Science
ISBN : 9780323158312

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Molecular Connectivity in Chemistry and Drug Research by Lemont Kier Pdf

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.

Introduction to Quantum Mechanics

S.M. Blinder
Introduction to Quantum Mechanics Book PDF

Author : S.M. Blinder
Publisher : Academic Press
Page : 436 pages
File Size : 45,6 Mb
Release : 2020-10-09
Category : Science
ISBN : 9780128223116

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Introduction to Quantum Mechanics by S.M. Blinder Pdf

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

Computational Chemistry

Errol G. Lewars
Computational Chemistry Book PDF

Author : Errol G. Lewars
Publisher : Springer Science & Business Media
Page : 471 pages
File Size : 44,8 Mb
Release : 2007-05-08
Category : Science
ISBN : 9780306483912

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Computational Chemistry by Errol G. Lewars Pdf

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.

Quantum Modeling of Complex Molecular Systems

Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld
Quantum Modeling of Complex Molecular Systems Book PDF

Author : Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld
Publisher : Springer
Page : 523 pages
File Size : 53,9 Mb
Release : 2015-10-13
Category : Science
ISBN : 9783319216263

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Quantum Modeling of Complex Molecular Systems by Jean-Louis Rivail,Manuel Ruiz-Lopez,Xavier Assfeld Pdf

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.

Computational Medicinal Chemistry for Drug Discovery

Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare
Computational Medicinal Chemistry for Drug Discovery Book PDF

Author : Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare
Publisher : CRC Press
Page : 844 pages
File Size : 44,5 Mb
Release : 2003-12-17
Category : Medical
ISBN : 0203913396

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Computational Medicinal Chemistry for Drug Discovery by Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare Pdf

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.

Application of Computational Techniques in Pharmacy and Medicine

Leonid Gorb,Victor Kuz'min,Eugene Muratov
Application of Computational Techniques in Pharmacy and Medicine Book PDF

Author : Leonid Gorb,Victor Kuz'min,Eugene Muratov
Publisher : Springer
Page : 550 pages
File Size : 41,7 Mb
Release : 2014-11-07
Category : Science
ISBN : 9789401792578

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Application of Computational Techniques in Pharmacy and Medicine by Leonid Gorb,Victor Kuz'min,Eugene Muratov Pdf

The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.