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Information × Registration Number 0221U104748, 0119U100183 , R & D reports Title Modeling of nonequilibrium states and interactions of subsystems of condensed matter due to external influences. popup.stage_title Head Datsyuk Vitaly V., Доктор фізико-математичних наук Registration Date 07-04-2021 Organization Taras Shevchenko National University of Kyiv popup.description2 Object of research: one-dimensional condensed medium with the structure of a protein molecule in conditions of nonequilibrium (excited) states, changes in the spatial configuration, interaction with external fields and electrons, and taking into account nonlinear processes during excitation. Purpose: to obtain new knowledge about the nonequilibrium responses of condensed media with the structure of a protein molecule to the action of quantum excitations and electrons to predict their physical properties and control them. Research methods: theoretical analysis and computer modeling. In the studies presented in the report, two main forms of functional activity of protein molecules are considered in detail. One of them is the quantum excitation of oscillating intramolecular states of the Amide-I type in peptide chains due to the energy of ATP hydrolysis. This type of protein activity is associated exclusively with conformational changes, and therefore is directly functional. It is shown that three types of states are realized during excitation: symmetric - all three peptide chains are excited in phase and have the same amplitude; antisymmetric - two circuits are excited antiphase and have the same amplitude and one circuit is not excited; asymmetric - two circuits are excited in phase and have the same amplitude and one circuit is excited antiphase to them and has twice the amplitude. The response of the α-helical region of the protein to excitation was significantly taken into account. Due to this, it became possible to estimate the change in the conformation of such a site. The second of the considered forms of activity of a protein molecule is the transfer of a metabolic electron along the conduction band of its primary structure. The conduction band is shown to have five subbands, two of which are anomalous. The current density of the metabolic electron was calculated for each sub-zone and for the whole zone as a whole.  Product Description popup.authors Doroshenko Iryna Yu. Doroshenko Olena P. Naumenko Svitlana М. Suprun Anatoliy D. Hizhnyi Yuriy A. Shmeleva Lyudmila V. popup.nrat_date 2021-04-07 Close