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Comparing the Spatial Structure of Molecules by Minimizing a Comparison Function

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Abstract

A method for the quantitative comparison of the spatial geometric structure of two molecules is proposed. It is based on the minimization of a comparison function using the rotation of molecules when their centers of mass are brought into coincidence. The minimizing angles are found using the Rosenbrock method.

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ACKNOWLEDGMENTS

This work was supported by the Ministry for Science and Education of Russian Federation, project no. 1.962.2017/4.6, and by the Russian Foundation for Basic Research, project no. 18-01-00590.

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Authors and Affiliations

  1. Peoples’ Friendship University of Russia, 117198, Moscow, Russia

    E. B. Laneev & N. Yu. Chernikova

Authors
  1. E. B. Laneev
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  2. N. Yu. Chernikova
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Correspondence to E. B. Laneev or N. Yu. Chernikova.

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Translated by A. Klimontovich

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Laneev, E.B., Chernikova, N.Y. Comparing the Spatial Structure of Molecules by Minimizing a Comparison Function. Comput. Math. and Math. Phys. 59, 128–135 (2019). https://doi.org/10.1134/S0965542519010135

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  • DOI: https://doi.org/10.1134/S0965542519010135

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