An algorithm for the simultaneous superposition of a structural series

  title={An algorithm for the simultaneous superposition of a structural series},
  author={Simon K. Kearsley},
  journal={Journal of Computational Chemistry},
  • S. Kearsley
  • Published 1 October 1990
  • Chemistry
  • Journal of Computational Chemistry
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. 

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