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Molecular similarity based on electrostatic potential and electric field

✍ Scribed by Edward E. Hodgkin; W. Graham Richards

Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
251 KB
Volume
32
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

On the similarity between molecular elec
On the similarity between molecular electron densities, electrostatic potentials and bare nuclear potentials
✍ Shridhar R. Gadre; Rajeev D. Bendale πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 509 KB

The similarities among the molecular contours of three scalar fields, viz. electron density (ED), electrostatic potential (ESP) and bare nuclear potential (BNP) have been investigated. The topological resemblance between ESP and ED contour diagrams (as prompted by the Thomas-Fermi model)is more pron

Cumulative and discrete similarity analy
Cumulative and discrete similarity analysis of electrostatic potentials and fields
✍ J.D. Petke πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 512 KB

A new index suitable for computing molecular similarity based upon the similarity of molecular properties such as electrostatic potentials or electrostatic fields is presented in two forms. For one form of the present index, general conditions are established for which a linear measure of similarity

Registration, orientation, and similarit
Registration, orientation, and similarity of molecular electrostatic potentials through multipole matching
✍ Platt, Daniel E.; Silverman, B. David πŸ“‚ Article πŸ“… 1996 πŸ› John Wiley and Sons 🌐 English βš– 709 KB

The use of a multipolar decomposition of the far electrostatic potential for the purposes of molecular field similarity comparison between structurally different molecules has been impractical because the multipolar decomposition depends on the center of expansion. That center of expansion is essent