Computational Chemistry And Molecular Modeling

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Computational Chemistry and Molecular Modeling

K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Computational Chemistry and Molecular Modeling Book PDF

Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 54,9 Mb
Release : 2008-06-13
Category : Science
ISBN : 9783540773023

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Computational Chemistry and Molecular Modeling by K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori Pdf

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Computational Chemistry and Molecular Modeling

K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Computational Chemistry and Molecular Modeling Book PDF

Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 40,7 Mb
Release : 2008-05-20
Category : Science
ISBN : 9783540773047

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Computational Chemistry and Molecular Modeling by K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori Pdf

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Computational Chemistry and Molecular Modeling

K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Computational Chemistry and Molecular Modeling Book PDF

Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Publisher : Springer
Page : 0 pages
File Size : 40,9 Mb
Release : 2010-10-19
Category : Science
ISBN : 3642095984

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Computational Chemistry and Molecular Modeling by K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori Pdf

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Molecular Modeling Basics

Jan H. Jensen
Molecular Modeling Basics Book PDF

Author : Jan H. Jensen
Publisher : CRC Press
Page : 192 pages
File Size : 52,5 Mb
Release : 2010-04-26
Category : Science
ISBN : 9781420075274

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Molecular Modeling Basics by Jan H. Jensen Pdf

Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand

Essentials of Computational Chemistry

Christopher J. Cramer
Essentials of Computational Chemistry Book PDF

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
Page : 624 pages
File Size : 50,6 Mb
Release : 2013-04-29
Category : Science
ISBN : 9781118712276

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Essentials of Computational Chemistry by Christopher J. Cramer Pdf

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Molecular Modelling

Peter Bladon,John E. Gorton,Robert B. Hammond
Molecular Modelling Book PDF

Author : Peter Bladon,John E. Gorton,Robert B. Hammond
Publisher : Royal Society of Chemistry
Page : 311 pages
File Size : 55,7 Mb
Release : 2012
Category : Science
ISBN : 9781849733526

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Molecular Modelling by Peter Bladon,John E. Gorton,Robert B. Hammond Pdf

This book is a practical, easy-to-use guide for readers with limited experience of molecular modelling. Unlike many other textbooks in this field, the authors avoid extensive discussion around complex mathematical foundations behind the methods, choosing instead to provide the reader with the choice of methods themselves.

Reviews in Computational Chemistry

Abby L. Parrill,Kenny B. Lipkowitz
Reviews in Computational Chemistry Book PDF

Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 392 pages
File Size : 55,5 Mb
Release : 2017-03-16
Category : Science
ISBN : 9781119356042

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Reviews in Computational Chemistry by Abby L. Parrill,Kenny B. Lipkowitz Pdf

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise

Molecular Modelling for Beginners

Alan Hinchliffe
Molecular Modelling for Beginners Book PDF

Author : Alan Hinchliffe
Publisher : John Wiley & Sons
Page : 369 pages
File Size : 42,7 Mb
Release : 2011-08-17
Category : Science
ISBN : 9781119964810

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Molecular Modelling for Beginners by Alan Hinchliffe Pdf

A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.

Reviews in Computational Chemistry, Volume 10

Kenny B. Lipkowitz,Donald B. Boyd
Reviews in Computational Chemistry Volume 10 Book PDF

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 360 pages
File Size : 54,9 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126141

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Reviews in Computational Chemistry, Volume 10 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Not only a major reference work for sale to the library market, Reviews in Computational Chemistry is now a purchase by individuals due to the explosive growth in the use of computational chemistry throughout many scientific disciplines. In an instructional and nonmathematical style, these books provide an access to computational methods often outside a researcher's area of expertise. Volumes 9 & 10 represent the next two volumes in the successful series designed to help the chemistry community keep current with the many new developments in computational techniques. Many chapters are written as tutorials to introduce the many facets of computational chemistry, including molecular modeling, computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). The authors provide necessary background and theory, strategies for implementing the methods, pitfalls to avoid, applications, and references.

Computational Pharmaceutics

Defang Ouyang,Sean C. Smith
Computational Pharmaceutics Book PDF

Author : Defang Ouyang,Sean C. Smith
Publisher : John Wiley & Sons
Page : 350 pages
File Size : 40,7 Mb
Release : 2015-07-20
Category : Science
ISBN : 9781118573990

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Computational Pharmaceutics by Defang Ouyang,Sean C. Smith Pdf

Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.

Handbook of Computational Quantum Chemistry

David B. Cook
Handbook of Computational Quantum Chemistry Book PDF

Author : David B. Cook
Publisher : Courier Corporation
Page : 852 pages
File Size : 46,5 Mb
Release : 2005-08-02
Category : Science
ISBN : 9780486443072

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Handbook of Computational Quantum Chemistry by David B. Cook Pdf

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.

Reviews in Computational Chemistry, Volume 1

Kenny B. Lipkowitz,Donald B. Boyd
Reviews in Computational Chemistry Volume 1 Book PDF

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 443 pages
File Size : 45,5 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126059

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Reviews in Computational Chemistry, Volume 1 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts. In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics. Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling.

Reviews in Computational Chemistry, Volume 6

Kenny B. Lipkowitz,Donald B. Boyd
Reviews in Computational Chemistry Volume 6 Book PDF

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 502 pages
File Size : 50,7 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126103

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Reviews in Computational Chemistry, Volume 6 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Volume 6 of the successful series 'Reviews in Computational Chemistry' contains articles of interest to pharmaceutical chemists, biological chemists, chemical engineers, inorganic and organometallic chemists, synthetic organic chemists, polymer chemists, and theoretical chemists. The series is designed to help the chemistry community keep current with the many new developments in computational techniques. The writing style is refreshingly pedagogical and non-mathematical, allowing students and researchers access to computational methods outside their immediate area of expertise.

Frontiers in Computational Chemistry

Zaheer Ul-Haq,Jeffry D. Madura
Frontiers in Computational Chemistry Book PDF

Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Bentham Science Publishers
Page : 372 pages
File Size : 55,7 Mb
Release : 2017-02-22
Category : Science
ISBN : 9781681081670

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Frontiers in Computational Chemistry by Zaheer Ul-Haq,Jeffry D. Madura Pdf

Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.

Reviews in Computational Chemistry, Volume 5

Kenny B. Lipkowitz,Donald B. Boyd
Reviews in Computational Chemistry Volume 5 Book PDF

Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Page : 482 pages
File Size : 51,9 Mb
Release : 2009-09-22
Category : Science
ISBN : 9780470126097

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Reviews in Computational Chemistry, Volume 5 by Kenny B. Lipkowitz,Donald B. Boyd Pdf

Führende Experten auf dem Gebiet der Computer-Chemie präsentieren in dem fünften Band der erfolgreichen Reihe 'Reviews in Computational Chemistry' die neuesten Entwicklungen. Um den interessierten Chemiker auf dem aktuellen Stand zu halten, ist der Reihe im Anhang eine Liste mit der Software zum Thema beigefügt