From Chemical Topology to Three-Dimensional Geometry

• Corporate Author: SpringerLink (Online service)
• Other Authors: Balaban, Alexandru T. (Editor)
• Format: Electronic eBook
• Language: English
• Published: Boston, MA : Springer US, 2002.
• Series: Topics in Applied Chemistry
• Subjects: Chemistry.; Pharmacy.; Organic chemistry.; Physical chemistry.; Organic Chemistry.; Physical Chemistry.

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 t...

Table of Contents:

• 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.