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

Balaban, Alexandru T. (EDT)

Springer-Verlag New York Inc.（2013/03発売）

• 製本 Paperback:紙装版/ペーパーバック版／ページ数 420 p.
• 言語 ENG
• 商品コード 9781475785777
• DDC分類 547

Full Description

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.

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.