From Chemical Topology to Three-Dimensional Geometry

✍ Scribed by Alexandru T. Balaban (auth.), Alexandru T. Balaban (eds.)

• Publisher: Springer US
• Year: 2002
• Tongue: English
• Leaves: 435
• Series: Topics in Applied Chemistry
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

From Chemical Graphs to 3D Molecular Modeling....Pages 1-24
Descriptors of Molecular Shape in 3D....Pages 25-42
3D Molecular Design....Pages 43-71
Use of Graph-Theoretic and Geometrical Molecular Descriptors in Structure-Activity Relationships....Pages 73-116
Recognition of Membrane Protein Structure from Amino Acid Sequence....Pages 117-158
On Characterization of 3D Molecular Structure....Pages 159-236
Chemical Graph Theory of Fullerenes....Pages 237-262
Recent Work on Toroidal and Other Exotic Fullerene Structures....Pages 263-296
All-Conjugated Carbon Species....Pages 297-341
Applications of Topology and Graph Theory in Understanding Inorganic Molecules....Pages 343-414

✦ Subjects

Organic Chemistry; Pharmacy; Physical Chemistry