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From Chemical Topology to Three-Dimensional Geometry: Topics in Applied Chemistry

Editat de Alexandru T. Balaban
en Limba Engleză Hardback – 31 ian 1997
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.
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Specificații

ISBN-13: 9780306454622
ISBN-10: 0306454629
Pagini: 420
Ilustrații: XVIII, 420 p.
Dimensiuni: 155 x 235 x 29 mm
Greutate: 0.79 kg
Ediția:1997
Editura: Springer Us
Colecția Springer
Seria Topics in Applied Chemistry

Locul publicării:New York, NY, United States

Public țintă

Research

Cuprins

From Chemical Graphs to 3D Molecular Modeling.- Descriptors of Molecular Shape in 3D.- 3D Molecular Design.- 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.

Recenzii

`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)