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Zhurnal Vychislitel'noi Matematiki i Matematicheskoi Fiziki, 2019, Volume 59, Number 1, Pages 135–142
DOI: https://doi.org/10.1134/S0044466919010137 (Mi zvmmf10823) 		 
This article is cited in 1 scientific paper (total in 1 paper)

Comparing the spatial structure of molecules by minimizing a comparison function

E. B. Laneev, N. Yu. Chernikova

Peoples' Friendship University of Russia, Moscow, 117198 Russia
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DOI: https://doi.org/10.1134/S0044466919010137
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.
Key words: conformer, Euler angles, rotation matrix, Rosenbrock method.
Funding agency Grant number
Russian Foundation for Basic Research 18-01-00590
Ministry of Education and Science of the Russian Federation 1.962.2017/4.6
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.
Received: 01.01.2018
English version:
Computational Mathematics and Mathematical Physics, 2019, Volume 59, Issue 1, Pages 128–135
DOI: https://doi.org/10.1134/S0965542519010135
Bibliographic databases:
Document Type: Article
UDC: 510.65
Language: Russian
Citation: E. B. Laneev, N. Yu. Chernikova, “Comparing the spatial structure of molecules by minimizing a comparison function”, Zh. Vychisl. Mat. Mat. Fiz., 59:1 (2019), 135–142; Comput. Math. Math. Phys., 59:1 (2019), 128–135
Citation in format AMSBIB
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    • This publication is cited in the following 1 articles:
    Citing articles in Google Scholar: Russian citations, English citations
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