From Chemical Topology to Three-Dimensional Geometry / Edition 1

by Alexandru T. Balaban

Overview

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.

Product Details

ISBN-13:	9780306454622
Publisher:	Springer US
Publication date:	01/31/1997
Series:	Topics in Applied Chemistry
Edition description:	1997
Pages:	420
Product dimensions:	6.10(w) x 9.25(h) x 0.35(d)

Table of Contents

From Chemical Graphs to 3D Molecular Modeling; A.T. Balaban. Descriptors of Molecular Shape in 3D; P.G. Mezey. Algorithms for 3D Molecular Design and Applications to QSAR; O. Mekenyan, G. Veith. Use of Graph Theoretical and Geometrical Molecular Descriptors in Structure-Activity Relationships; S.C. Basak, et al. Recognition of Membrane Protein Structures from Amino Acid Sequences; B. Lucic, et al. Statistical Significance of Parametric Molecular Modeling; M. Randic. Chemical Graph Theory of Fullerenes; P.W. Fowler. Recent Work on Toroidal and Other Exotic Fullerene Structures; E.C. Kirby. All-conjugated Carbon Species; D.J. Klein, H.Y. Zhu. Applications of Graph Theory and Topology in 3D Inorganic Chemistry; R.B. King. Index.

Editorial 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)

From the Publisher

Researchers who are active and often pioneers in the field explain how to provide mathematically non-sophisticated molecular descriptions encompassing three-dimensional aspects of molecules, which allow an easy intuitive grasp of their significance, the possibility of computing them for any imaginable structure, and their use in molecular modeling for drug design. Among the topics are descriptors of molecular shape in three dimensions, recognizing membrane protein structure from an amino acid sequence, recent work on toriodal and other exotic Fullerene structures, and the application of topology and graph theory in understanding inorganic molecules. For graduate and research chemists and mathematicians. Annotation c. by Book News, Inc., Portland, Or.

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