Quantum Medicinal Chemistry

Quantum Medicinal Chemistry
Title Quantum Medicinal Chemistry PDF eBook
Author Paolo Carloni
Publisher John Wiley & Sons
Pages 294
Release 2006-03-06
Genre Science
ISBN 3527605304

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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.

Quantum Mechanics in Drug Discovery

Quantum Mechanics in Drug Discovery
Title Quantum Mechanics in Drug Discovery PDF eBook
Author Alexander Heifetz
Publisher Humana
Pages 360
Release 2021-02-18
Genre Medical
ISBN 9781071602843

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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.

Modern Quantum Chemistry

Modern Quantum Chemistry
Title Modern Quantum Chemistry PDF eBook
Author Attila Szabo
Publisher Courier Corporation
Pages 484
Release 2012-06-08
Genre Science
ISBN 0486134598

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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.

Problems and Solutions in Quantum Chemistry and Physics

Problems and Solutions in Quantum Chemistry and Physics
Title Problems and Solutions in Quantum Chemistry and Physics PDF eBook
Author Charles S. Johnson
Publisher Courier Corporation
Pages 750
Release 2013-01-18
Genre Science
ISBN 0486151530

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Unusually varied problems, with detailed solutions, cover quantum mechanics, wave mechanics, angular momentum, molecular spectroscopy, scattering theory, more. 280 problems, plus 139 supplementary exercises.

Chemical Physics and Quantum Chemistry

Chemical Physics and Quantum Chemistry
Title Chemical Physics and Quantum Chemistry PDF eBook
Author
Publisher Academic Press
Pages 350
Release 2020-09-18
Genre Science
ISBN 0128197587

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Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. In this volume the readers are presented with an exciting combination of themes. - Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology - Features detailed reviews written by leading international researchers - Topics include: New advances in Quantum Chemical Physics; Original theory and a contemporary overview of the field of Theoretical Chemical Physics; State-of-the-Art calculations in Theoretical Chemistry

Introduction to Quantum Mechanics with Applications to Chemistry

Introduction to Quantum Mechanics with Applications to Chemistry
Title Introduction to Quantum Mechanics with Applications to Chemistry PDF eBook
Author Linus Pauling
Publisher Courier Corporation
Pages 500
Release 2012-06-08
Genre Science
ISBN 0486134938

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Classic undergraduate text explores wave functions for the hydrogen atom, perturbation theory, the Pauli exclusion principle, and the structure of simple and complex molecules. Numerous tables and figures.

Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry
Title Handbook of Computational Quantum Chemistry PDF eBook
Author David B. Cook
Publisher Courier Corporation
Pages 852
Release 2005-08-02
Genre Science
ISBN 0486443078

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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.