Shape in chemistry : an introduction to molecular shape and topology
著者
書誌事項
Shape in chemistry : an introduction to molecular shape and topology
VCH, c1993
- : us
- : gw
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注記
Includes bibliographical references (p. 203-218) and index
内容説明・目次
内容説明
This is an introductory textbook, which includes developments in computational chemistry and molecular modelling on computers. The book contains many mathematical notions but is nonetheless easily understandable. Special attention is given to topological methods suitable for the study of both the highly detailed and the crude, large-scale shape features of molecular systems, in particular biologically important molecules and macromolecules such as peptides and proteins.
目次
- The intuitive concept of molecular shape
- the quantum chemical concept of molecular shape
- applied topology - the mathematics of the essential
- quantitative shape - activity relations in drug design and molecular engineering
- symmetry and approximate symmetry
- molecular bodies, molecular surfaces and their topological representations
- topological shape groups, shape codes, shape graphs
- molecular similarity measures and molecular complementary measures.
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