Open AccessMathematical Modeling of Molecular Compounds of Adamantane Derivatives
Author(s) -
Е. А. Марчук,
A. V. Kireeva,
Ya. V. Kalinin
Publication year - 2020
Publication title -
vestnik tambovskogo gosudarstvennogo tehničeskogo universiteta
Language(s) - English
Resource type - Journals
eISSN - 2542-1409
pISSN - 0136-5835
DOI - 10.17277/vestnik.2020.03.pp.402-410
Subject(s) - adamantane , molecular model , representation (politics) , class (philosophy) , computer science , perspective (graphical) , matlab , computational chemistry , chemistry , biochemical engineering , biological system , organic chemistry , engineering , artificial intelligence , biology , politics , political science , law , operating system
The article deals with the problems of mathematical modeling of chemical compounds by the example of adamantane derivatives. As the main me-thod, matrix forms of representation of the molecular structure are used, the use of which should be recognized as the most convenient for constructing mathematical models in the MATLAB package. The use of the theory of molecular assemblies when considering chemical compounds from the perspective of evolutionary modeling is substantiated. The possibility of formulating the problem of searching for the structure of chemical compounds of adamantane derivatives in the form of an optimization problem using genetic algorithms is shown. An attempt is made to generalize the results of modeling adamantane derivatives to a wider class of molecular compounds with a complex spatial structure.