Quantum Medicinal Chemistry PDF Download
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Author: Paolo Carloni
Publisher: John Wiley & Sons
ISBN: 3527605304
Category : Science
Languages : en
Pages : 294
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Book Description
Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools. For anyone striving to stay ahead in this rapidly evolving field.
Author: Paolo Carloni
Publisher: John Wiley & Sons
ISBN: 3527605304
Category : Science
Languages : en
Pages : 294
Get Book Here
Book Description
Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools. For anyone striving to stay ahead in this rapidly evolving field.
Author: Alexander Heifetz
Publisher: Humana
ISBN: 9781071602843
Category : Medical
Languages : en
Pages : 360
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Book Description
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.
Author: Joseph J W McDouall
Publisher: Royal Society of Chemistry
ISBN: 1782625860
Category : Science
Languages : en
Pages : 252
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Book Description
Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.
Author: Patrick Bultinck
Publisher: CRC Press
ISBN: 9780203913390
Category : Medical
Languages : en
Pages : 844
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Book Description
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.
Author: Patrick Bultinck
Publisher: CRC Press
ISBN: 0824758633
Category : Science
Languages : en
Pages : 829
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Book Description
Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computation, intermolecular behavior, ligand-receptor interaction, and modeling responding to market demands in its selection and authoritative treatment of topics. The book examines molecular mechanics, semi-empirical methods, wave function-based quantum chemistry, density functional theory, 3-D structure generation, and hybrid methods.
Author: Attila Szabo
Publisher: Courier Corporation
ISBN: 0486134598
Category : Science
Languages : en
Pages : 484
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Book Description
This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Author: W. G. Richards
Publisher: Elsevier
ISBN: 1483163679
Category : Medical
Languages : en
Pages : 288
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Book Description
Quantum Pharmacology, Second Edition discusses molecular pharmacology, molecular quantum mechanics, and the applications of theory to experiment. The book reviews molecular and quantitative pharmacology, as well as acetylcholines, catecholamines, and histamines. The text also discusses the central nervous system in relation to monoamines, acetylcholines, amino acids, and peptides. The book explains wave functions and orbitals, secular equations, matrix elements, and self-consistent molecular orbitals. One way to improve wave functions as a result of a self-consistent field or as an approximate calculation, is to permit different configurations to interact. Linear mixing will lead to improved wave functions. The investigator can compute wave functions and energies of molecules for any set of nuclear coordinates. Quantum chemical calculations treat conformation as similar with geometry; calculations are performed for a series of positions in one part of a molecule relative to another. The investigator can then compare the energies found in each position. The book points out that calculations of conformational internal energy surfaces for flexible pharmacological molecules treating the molecule or ion as isolated in space fit in with observed results of crystallographic experiments. The text is suitable for pharmacologists, and scientists involved in molecular pharmacology, medicinal chemistry, and quantum chemistry.
Author: David B. Cook
Publisher: Courier Corporation
ISBN: 0486443078
Category : Science
Languages : en
Pages : 852
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Book Description
This comprehensive text provides upper-level undergraduates and graduate students with an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Topics include the Hartree-Fock method; matrix SCF equations; implementation of the closed-shell case; introduction to molecular integrals; and much more. 1998 edition.
Author: Jay Martin Anderson
Publisher: Courier Corporation
ISBN: 0486151484
Category : Science
Languages : en
Pages : 177
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Book Description
Introduction to problems of molecular structure and motion covers calculus of orthogonal functions, algebra of vector spaces, and Lagrangian and Hamiltonian formulation of classical mechanics. Answers to problems. 1966 edition.
Author: David O. Hayward
Publisher: Royal Society of Chemistry
ISBN: 9780854046072
Category : Education
Languages : en
Pages : 196
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Book Description
This book is designed to provide chemistry undergraduates with a basic understanding of the principles of quantum mechanics.
