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From Chemical Topology to Three-Dimensional Geometry

  • Book
  • © 1999

Overview

Editors:
  1. Alexandru T. Balaban

    1. Polytechnic University, Bucharest, Romania
      Academia Română, Bucharest, Romania

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Part of the book series: Topics in Applied Chemistry (TAPP)

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Table of contents (10 chapters)

  1. Front Matter

    Pages i-xviii
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  2. From Chemical Graphs to 3D Molecular Modeling

    • Alexandru T. Balaban
    Pages 1-24

  3. Descriptors of Molecular Shape in 3D

    • Paul G. Mezey
    Pages 25-42

  4. 3D Molecular Design

    • Ovanes G. Mekenyan, Gilman D. Veith
    Pages 43-71

  5. Use of Graph-Theoretic and Geometrical Molecular Descriptors in Structure-Activity Relationships

    • Subhash C. Basak, Gregory D. Grunwald, Gerald J. Niemi
    Pages 73-116

  6. Recognition of Membrane Protein Structure from Amino Acid Sequence

    • Bono Lučić, Nenad Trinajstić, Davor Juretić
    Pages 117-158

  7. On Characterization of 3D Molecular Structure

    • Milan Randić, Marko Razinger
    Pages 159-236

  8. Chemical Graph Theory of Fullerenes

    • Patrick W. Fowler
    Pages 237-262

  9. Recent Work on Toroidal and Other Exotic Fullerene Structures

    • E. C. Kirby
    Pages 263-296

  10. All-Conjugated Carbon Species

    • Douglas J. Klein, Hongyao Zhu
    Pages 297-341

  11. Applications of Topology and Graph Theory in Understanding Inorganic Molecules

    • R. Bruce King
    Pages 343-414

  12. Back Matter

    Pages 415-420
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Keywords

About this book

Even high-speed supercomputers cannot easily convert traditional two-dimensional databases from chemical topology into the three-dimensional ones demanded by today's chemists, particularly those working in drug design. This fascinating volume resolves this problem by positing mathematical and topological models which greatly expand the capabilities of chemical graph theory. The authors examine QSAR and molecular similarity studies, the relationship between the sequence of amino acids and the less familiar secondary and tertiary protein structures, and new topological methods.

Reviews

`An excellent view of the current status of the use of mathematical methods to study the three-dimensional aspects of chemical structure and properties. The combination of fundamental and applied research...make it especially valuable.'
Journal of the American Chemical Society, 119(47), 1997

`The QSAR chapters are a valuable reference for pharmaceutical and medicinal chemists; the protein prediction method is important reading for structural biochemists; the Fullerene and hydrocarbon chapters are fascinating for computational chemists...The writing is clear and revealing, supplemented by good illustrations. It is well worth reading.'
Journal of Medicinal Chemistry, 1998, 41(11)

Editors and Affiliations

  • Polytechnic University, Bucharest, Romania

    Alexandru T. Balaban

  • Academia Română, Bucharest, Romania

    Alexandru T. Balaban

Bibliographic Information

  • Book Title: From Chemical Topology to Three-Dimensional Geometry

  • Editors: Alexandru T. Balaban

  • Series Title: Topics in Applied Chemistry

  • DOI: https://doi.org/10.1007/b114209

  • Publisher: Springer New York, NY

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media New York 1999

  • Hardcover ISBN: 978-0-306-45462-2Published: 31 January 1997

  • Softcover ISBN: 978-1-4757-8577-7Published: 23 March 2013

  • eBook ISBN: 978-0-306-46907-7Published: 11 April 2006

  • Edition Number: 1

  • Number of Pages: XVIII, 420

  • Topics: Organic Chemistry, Pharmacy, Physical Chemistry

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