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From Chemical Topology to Three-Dimensional Geometry Alexandru T. Balaban

From Chemical Topology to Three-Dimensional Geometry By Alexandru T. Balaban

From Chemical Topology to Three-Dimensional Geometry by Alexandru T. Balaban


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Summary

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.

From Chemical Topology to Three-Dimensional Geometry Summary

From Chemical Topology to Three-Dimensional Geometry by Alexandru T. Balaban

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.

From Chemical Topology to Three-Dimensional Geometry 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)

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.

Additional information

NLS9781475785777
9781475785777
1475785771
From Chemical Topology to Three-Dimensional Geometry by Alexandru T. Balaban
New
Paperback
Springer-Verlag New York Inc.
2013-03-23
420
N/A
Book picture is for illustrative purposes only, actual binding, cover or edition may vary.
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