Comparing the Spatial Structure of Molecules by Minimizing a Comparison Function

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. © 2019, Pleiades Publishing, Ltd.

Number of issue
1
Language
English
Pages
128-135
Status
Published
Volume
59
Year
2019
Organizations
  • 1 Peoples’ Friendship University of Russia, Moscow, 117198, Russian Federation
Keywords
conformer; Euler angles; Rosenbrock method; rotation matrix
Date of creation
19.07.2019
Date of change
19.07.2019
Short link
https://repository.rudn.ru/en/records/article/record/38923/
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