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An algorithm for the simultaneous superposition of a structural series

โœ Scribed by Simon K. Kearsley

Publisher
John Wiley and Sons
Year
1990
Tongue
English
Weight
597 KB
Volume
11
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

A procedure is delineated for finding the optimal superposition of a series of chemical structures. Quaternions are used to represent the absolute orientation of the structures-rotations of the structures need never be carried out explicitly. The Rational Function Optimization method is used to minimize a simultaneous superposition residual similar to the one given by Gerber and Muller.' The robustness of the method is illustrated by comparing a series of conformations of a polyene carotenoid.

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