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From Chemical Topology to Three-Dimensional Geometry : Topics in Applied Chemistry - Alexandru T. Balaban

From Chemical Topology to Three-Dimensional Geometry

Topics in Applied Chemistry

By: Alexandru T. Balaban (Editor)

Hardcover

Published: 31st January 1997
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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.

`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)

From Chemical Graphs to 3D Molecular Modeling
Descriptors of Molecular Shape in 3D
3D Molecular Design: Searching for Active Conformers in QSAR
Use of Graph-Theoretic and Geometrical Molecular Descriptors in Structure - Activity Relationships
Recognition of Membrane Protein Structure from Amino Acid Sequence
On Characterization of 3D Molecular Structure
Chemical Graph Theory of Fullerenes
Recent Work on Toroidal and Other Exotic Fullerene Structures
All-Conjugated Carbon Species
Applications of Topology and Graph Theory in Understanding Inorganic Molecules
Index
Table of Contents provided by Blackwell. All Rights Reserved.

ISBN: 9780306454622
ISBN-10: 0306454629
Series: Topics in Applied Chemistry
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 420
Published: 31st January 1997
Publisher: Springer Science+Business Media
Country of Publication: US
Dimensions (cm): 24.13 x 16.51  x 3.18
Weight (kg): 0.77
Edition Number: 22