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Tuesday, May 19, 2020 | History

4 edition of Modelling molecular structures found in the catalog.

Modelling molecular structures

Alan Hinchliffe

Modelling molecular structures

by Alan Hinchliffe

  • 286 Want to read
  • 24 Currently reading

Published by Wiley in Chichester, New York .
Written in English

    Subjects:
  • Molecules -- Models -- Data processing

  • Edition Notes

    Includes bibliographical references (p. [248]-251) and index.

    StatementAlan Hinchliffe.
    SeriesWiley tutorial series in theoretical chemistry
    Classifications
    LC ClassificationsQD480 .H56 1997
    The Physical Object
    Paginationxv, 256 p. :
    Number of Pages256
    ID Numbers
    Open LibraryOL15449183M
    ISBN 100471959219, 0471959235
    OCLC/WorldCa37680659

    These are useful models for explaining the structure and reactivity of many organic compounds, but modern molecular orbital theory involves the creation of an orbital correlation diagram. Two examples of such diagrams for the simple diatomic elements F 2 and N 2 will be drawn above when the appropriate button is clicked. The authors are experienced university lecturers who regularly hold courses on molecular modeling, making this a tried-and-tested text for teachers. It is equally valuable for experts, since it is the only book to evaluate the strengths and limitations of the molecular modeling techniques and .

    This book provides a broad, practical introduction to the major techniques employed in molecular modelling and computational chemistry. It leads the reader through the relevant chemical and physical principles to an in-depth understanding of the methods.   The molecular orbital model This model takes a more fundamental approach by regarding a molecule as a collection of valence electrons and positive cores. Just as the nature of atomic orbitals derives from the spherical symmetry of the atom, so will the properties of these new molecular orbitals be controlled by the interaction of the valence.

    model is the most popular model for explaining covalent bonding. Chapter 12 Molecular Structure. A New Look at Molecules and the Formation of Covalent Bonds The Valence-Bond Model The valence-bond model, which is commonly used to describe the formation of covalent bonds, is based on the following assumptions. About this course. The Structural Bioinformatics & Modelling course, created and maintained by the Computational Structural Biology group of Utrecht University, is aimed at those interested in learning homology modelling, molecular simulation, and docking of biological course material requires a solid understanding of molecular biology, namely of protein sequence and structure.


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Modelling molecular structures by Alan Hinchliffe Download PDF EPUB FB2

* Molecular Dynamics * Dealing with the Solvent This title is an indispensable introduction for all chemists, materials scientists, molecular biologists, and researchers working in, and Modelling molecular structures book in, the field of molecular : Paperback. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design.

Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic : Hardcover. Molecular Structure Modeling Paperback – January 1, by Acs (Author) out of 5 stars 13 ratingsReviews: Molecular modeling is a topic every scientist is talking about.

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Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with Author: Alan Hinchliffe.

"Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, illustrated text covers all ares of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field.".

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The text shows how computer modelling can be applied to molecules in DNA. About this book Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties.

Modelling Molecular Structure and Reactivity in Biological Systems (Special Publications) Kevin J. Naidoo, John Brady, Martin J. Field, Jiali Gao, Michael Hann Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science.

Computational modeling is emerging as a powerful new approach to study and manipulate biological systems. Multiple methods have been developed to model, visualize, and rationally alter systems at various length scales, starting from molecular modeling and design at atomic resolution to cellular pathways modeling and analysis.

Models usingcomputers are generated using mathematical equations and areevolved based on experimental information that is taken intoconsideration during model building. This book is anintroduction to the field of molecular modelling and drug designin which biological molecules effective in treating diseases arediscovered using in silico methods.

Molecular Modelling can be used to study the geometry, the energy and the chemical properties in silico so efficiently that nowadays it is possible to predict the outcome of chemical reactions. Linear structures 94 Cyclic structures The End of the Z Matrix 97 Redundant Internal Coordinates 7 A Molecular Mechanics Calculation Geometry Optimization Conformation Searches QSARs Atomic partial charges Polarizabilities Molecular volume and surface area.

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Click and Collect from your local Waterstones or get FREE UK delivery on orders over £Author: Alan Hinchliffe. This up-to-date treatment of molecular modelling uses a large number of examples to discuss the methods currently in use.

The text shows how computer modelling can be applied to molecules in DNA chains, molecules in polymers, single molecules in the gas phase, and interactions between molecules. The application of a Molecular Modelling software package is one side, but to know in detail why one method is preferred towards another, is a bonus, which you get while reading this book.

Contents. 1 Introduction. 2 Electric Charges and Their Properties. 3 The Forces Between Molecules. 4 Balls on Springs. 5 Molecular Mechanics. The phenomenal increase in speed and computational power of computers— as well as their dramatic reduction in cost—has continued at an astonishing pace over the last decade.

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