CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
ALGORITHM FOR DETERMINING THE ACTIVE CENTERS OF INTERMOLECULAR INTERACTION
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Read | Zharkikh Lesya I., Azhmukhamedov Iskandar M. ALGORITHM FOR DETERMINING THE ACTIVE CENTERS OF INTERMOLECULAR INTERACTION // Caspian journal : management and high technologies. — 2018. — №1. — pp. 144-151. |
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Zharkikh Lesya I. - Cand. Sci. (Engineering), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, lesy_g@mail.ru
Azhmukhamedov Iskandar M. - Doct. Sci. (Engineering), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, iskander_agm@mail.ru
The article gives a detailed information on a proposed simulation algorithm of intermolecular interaction of two molecules for identifying active centers involved in the formation of molecular complexes. The use of the proposed algorithm allows toidentify the active centers of intermolecular interactions. The results can be accumulated in special databases, which will facilitate problem solution of searching substances, with the help of which, if it is necessary, the active centers of the relevant molecules can be blocked (e.g., molecules of biological cell membrane under the influence of toxicants). The algorithm application is illustrated by interaction between pentapeptide and methionine molecules. The quantum-chemical calculations by means of GAMESS software package and semi-empirical PM3 method are carried out. The adsorption complexes formed by the interaction of methionine and pentapeptide are built. The most stable ones are selected among them. The article also gibes an information on major energy and geometry characteristics in adsorption complexes. The author defines the active centers of this interaction.
Key words: математическое моделирование, молекулярное взаимодействие, квантово-химические расчеты, схема взаимодействия, активные центры, квантово-химический программный комплекс, mathematical modeling, molecular interaction, quantum-chemical calculations, interacti