Electron density mapping in molecules and crystalsedited by F. L. Hirschfeld
โ Scribed by Cruickshank, D. W. J.
- Book ID
- 114522538
- Publisher
- International Union of Crystallography
- Year
- 1979
- Weight
- 125 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0567-7394
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๐ SIMILAR VOLUMES
A simple method is introduced to decompose the electronic density of a molecule into the sum of fragments. The method is based on Hirshfeld's partitioning scheme. For flexible molecules, one can verify that the density of the fragments around a single bond is invariant to an accuracy better than 0.0
In this article a new method is described to superimpose molecules using a crystallographic Fourier transform approach. Superimposed molecules, among ลฝ . other purposes, serve as a basis for three-dimensional 3D QSAR analyses in drug design and therefore an objective and reproducible method of molec