Email this article Comparing the Spatial Structure of Molecules by Minimizing a Comparison Function
- Authors: Laneev E.B.1, Chernikova N.Y.1
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Affiliations:
- Peoples’ Friendship University of Russia
- Issue: Vol 59, No 1 (2019)
- Pages: 128-135
- Section: Article
- URL: https://journals.rcsi.science/0965-5425/article/view/180362
- DOI: https://doi.org/10.1134/S0965542519010135
- ID: 180362
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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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About the authors
E. B. Laneev
Peoples’ Friendship University of Russia
Author for correspondence.
Email: elaneev@yandex.ru
Russian Federation, Moscow, 117198
N. Yu. Chernikova
Peoples’ Friendship University of Russia
Author for correspondence.
Email: cherni@list.ru
Russian Federation, Moscow, 117198
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