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An algorithm for the simultaneous superposition of a structural series
Author(s) -
Kearsley Simon K.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540111011
Subject(s) - superposition principle , series (stratigraphy) , quaternion , robustness (evolution) , algorithm , residual , polyene , rational function , mathematics , chemistry , pure mathematics , geometry , mathematical analysis , paleontology , biochemistry , organic chemistry , gene , biology
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 Müller. The robustness of the method is illustrated by comparing a series of conformations of a polyene carotenoid.