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.

Authors

Laneev E.B. ¹ , Chernikova N.Y. ¹

Journal

Computational Mathematics and Mathematical Physics

Number of issue

Language

English

Pages

128-135

Status

Published

Link

External link

DOI

10.1134/S0965542519010135

Volume

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

07.07.2023

Short link

https://repository.rudn.ru/en/records/article/record/38923/

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Other records

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