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Zh. Vychisl. Mat. Mat. Fiz., 2019, Volume 59, Number 1, Pages 135–142 (Mi zvmmf10823)  

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

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.


DOI: https://doi.org/10.1134/S0044466919010137


English version:
Computational Mathematics and Mathematical Physics, 2019, 59:1, 128–135

Bibliographic databases:

UDC: 510.65
Received: 01.01.2018

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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