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Improving the flexible molecular fitting technique using distance matrices

✍ Scribed by J. Lejeune; A. Michel; D. P. Vercauteren

Publisher: John Wiley and Sons
Year: 1986
Tongue: English
Weight: 476 KB
Volume: 7
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540070606

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✦ Synopsis

A new program for the molecular superposition of flexible molecules, IFMFIT (Improved or Interactive Flexible Molecular Fit), is presented. The essential new feature involves a complete revision of the representation of molecular structures making use of the briefly discussed Distance Matrix algorithm. A comparison is given between the input mode required by the original FMFIT program and that of our version as exemplified by the superposition of (R)-chrysanthemic acid and (S)-3-methyl-2-(parachloropheny1)-butyric acid. This example demonstrates the superiority and the user-interactive character made possible by our IFMFIT version.

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