Quantum Medicinal Chemistry PDF Download
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| Author | : Paolo Carloni |
| Publisher | : John Wiley & Sons |
| Total Pages | : 294 |
| Release | : 2006-03-06 |
| Genre | : Science |
| ISBN | : 3527605304 |
Download Quantum Medicinal Chemistry Book in PDF, ePub and Kindle
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 | : Patrick Bultinck |
| Publisher | : CRC Press |
| Total Pages | : 844 |
| Release | : 2003-12-17 |
| Genre | : Medical |
| ISBN | : 9780203913390 |
Download Computational Medicinal Chemistry for Drug Discovery Book in PDF, ePub and Kindle
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 | : Joseph J W McDouall |
| Publisher | : Royal Society of Chemistry |
| Total Pages | : 252 |
| Release | : 2015-11-09 |
| Genre | : Science |
| ISBN | : 1782625860 |
Download Computational Quantum Chemistry Book in PDF, ePub and Kindle
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 | : David B. Cook |
| Publisher | : Courier Corporation |
| Total Pages | : 852 |
| Release | : 2005-08-02 |
| Genre | : Science |
| ISBN | : 0486443078 |
Download Handbook of Computational Quantum Chemistry Book in PDF, ePub and Kindle
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 | : Jochen Autschbach |
| Publisher | : Oxford University Press, USA |
| Total Pages | : 756 |
| Release | : 2020-09-17 |
| Genre | : Science |
| ISBN | : 0190920807 |
Download Quantum Theory for Chemical Applications Book in PDF, ePub and Kindle
"Quantum Theory for Chemical Applications (QTCA) Quantum theory, or more specifically, quantum mechanics is endlessly fascinating, curious & strange, and often considered to be difficult to learn. It is true that quantum mechanics is a mathematical theory. Its scope, its predictions, the wisdom we gain from its results, all these become fully clear only in the context of the relevant equations and calculations. But the study of quantum mechanics is definitely worth the effort, and - as I like to tell my students- it is not rocket science"--
| Author | : Alexander Heifetz |
| Publisher | : Humana |
| Total Pages | : 360 |
| Release | : 2021-02-18 |
| Genre | : Medical |
| ISBN | : 9781071602843 |
Download Quantum Mechanics in Drug Discovery Book in PDF, ePub and Kindle
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 | : Patrick Bultinck |
| Publisher | : CRC Press |
| Total Pages | : 1169 |
| Release | : 2003-12-17 |
| Genre | : Medical |
| ISBN | : 0203913396 |
Download Computational Medicinal Chemistry for Drug Discovery Book in PDF, ePub and Kindle
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 computa
| Author | : Attila Szabo |
| Publisher | : Courier Corporation |
| Total Pages | : 484 |
| Release | : 2012-06-08 |
| Genre | : Science |
| ISBN | : 0486134598 |
Download Modern Quantum Chemistry Book in PDF, ePub and Kindle
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 | : Linus Pauling |
| Publisher | : Courier Corporation |
| Total Pages | : 500 |
| Release | : 2012-06-08 |
| Genre | : Science |
| ISBN | : 0486134938 |
Download Introduction to Quantum Mechanics with Applications to Chemistry Book in PDF, ePub and Kindle
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.
| Author | : Jay Martin Anderson |
| Publisher | : Courier Corporation |
| Total Pages | : 177 |
| Release | : 2012-12-13 |
| Genre | : Science |
| ISBN | : 0486151484 |
Download Mathematics for Quantum Chemistry Book in PDF, ePub and Kindle
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.
