Quantum-chemical simulation of the interaction between the Zn2+ ions with C-terminal sites of kappa-casein

Currently, the enrichment of dairy products with micronutrients is a promising and relevant area in the food industry. Upon obtaining such food products, special attention should be paid to the study of the effect of functional additives on the stability of the colloidal system of milk. As part of t...

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Hoofdauteurs:	Blinov, A. V., Блинов, А. В., Serov, A. V., Серов, А. В., Kravtsov, A. A., Кравцов, А. А., Blinova, A. A., Блинова, А. А., Khramtsov, A. G., Храмцов, А. Г., Gvozdenko, A. A., Гвозденко, А. А.
Formaat:	Статья
Taal:	English
Gepubliceerd in:	Consulting and Training Center - KEY 2019
Onderwerpen:	C-terminal sites K-casein Quantumchemical computer simulation Zinc ions Zinc trace element
Online toegang:	https://www.scopus.com/record/display.uri?eid=2-s2.0-85075974921&origin=resultslist&sort=cp-f&src=s&st1=Quantum-chemical+simulation+of+the+interaction+between+the+Zn2%2b+ions+with+C-terminal+sites+of+kappa-casein&st2=&sid=a4771603d9feb028a991423cf9f69025&sot=b&sdt=b&sl=121&s=TITLE-ABS-KEY%28Quantum-chemical+simulation+of+the+interaction+between+the+Zn2%2b+ions+with+C-terminal+sites+of+kappa-casein%29&relpos=0&citeCnt=0&searchTerm= https://dspace.ncfu.ru/handle/20.500.12258/9488
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spelling	ir-20.500.12258-94882020-02-13T10:14:50Z Quantum-chemical simulation of the interaction between the Zn2+ ions with C-terminal sites of kappa-casein Blinov, A. V. Блинов, А. В. Serov, A. V. Серов, А. В. Kravtsov, A. A. Кравцов, А. А. Blinova, A. A. Блинова, А. А. Khramtsov, A. G. Храмцов, А. Г. Gvozdenko, A. A. Гвозденко, А. А. C-terminal sites K-casein Quantumchemical computer simulation Zinc ions Zinc trace element Currently, the enrichment of dairy products with micronutrients is a promising and relevant area in the food industry. Upon obtaining such food products, special attention should be paid to the study of the effect of functional additives on the stability of the colloidal system of milk. As part of this study, we studied the interaction of zinc ions with the dispersed phase of milk. Negatively charged fragments of the C-terminal site of K-casein containing carboxyl, OH– groups and phosphoric acid residues were simulated before and after interaction with zinc ions. The models of the C-terminal region fragments of K-casein were obtained in the QChem application using the IQmol molecular editor. The calculations were carried out on the equipment of the data processing center of the North-Caucasus Federal University (Schneider Electric). Modeling parameter was energy, method – HF (Hartree-Fock method), basis: 6-31G, convergence - 5, force field - Ghemical, modeling was performed in a vacuum. The simulation showed that the negative charge in the considered fragments of the C-terminal site of the K-casein is concentrated on the oxygen atoms belonging to the carboxyl, hydroxyl groups and phosphoric acid residues. The interaction of positively charged zinc ions with the most negative charged regions leads to a significant redistribution of the electron density, a change in the spatial configuration and a change in the total energy of the regions. It has been established that after the interaction of the C-terminal fragment of K-casein containing 18 amino acid residues with zinc ions, the system’s energy significantly decreases from - 6517.503 to - 10066.149 kJ/mol, and changes its spatial configuration, which indicates a significant energy benefit of the Zn-casein complex existence 2019-12-17T12:32:06Z 2019-12-17T12:32:06Z 2019 Статья Kayshev, V.G., Blinov, A.V., Serov, A.V., Gvozdenko, A.A., Kravtsov, A.A., Blinova, A.A., Khramtsov, A.G. Quantum-chemical simulation of the interaction between the Zn2+ ions with C-terminal sites of kappa-casein // Journal of Hygienic Engineering and Design. - 2019. - Volume 29. - Pages 119-124 https://www.scopus.com/record/display.uri?eid=2-s2.0-85075974921&origin=resultslist&sort=cp-f&src=s&st1=Quantum-chemical+simulation+of+the+interaction+between+the+Zn2%2b+ions+with+C-terminal+sites+of+kappa-casein&st2=&sid=a4771603d9feb028a991423cf9f69025&sot=b&sdt=b&sl=121&s=TITLE-ABS-KEY%28Quantum-chemical+simulation+of+the+interaction+between+the+Zn2%2b+ions+with+C-terminal+sites+of+kappa-casein%29&relpos=0&citeCnt=0&searchTerm= http://hdl.handle.net/20.500.12258/9488 en Journal of Hygienic Engineering and Design application/pdf Consulting and Training Center - KEY
institution	СКФУ
collection	Репозиторий
language	English
topic	C-terminal sites K-casein Quantumchemical computer simulation Zinc ions Zinc trace element
spellingShingle	C-terminal sites K-casein Quantumchemical computer simulation Zinc ions Zinc trace element Blinov, A. V. Блинов, А. В. Serov, A. V. Серов, А. В. Kravtsov, A. A. Кравцов, А. А. Blinova, A. A. Блинова, А. А. Khramtsov, A. G. Храмцов, А. Г. Gvozdenko, A. A. Гвозденко, А. А. Quantum-chemical simulation of the interaction between the Zn2+ ions with C-terminal sites of kappa-casein
description	Currently, the enrichment of dairy products with micronutrients is a promising and relevant area in the food industry. Upon obtaining such food products, special attention should be paid to the study of the effect of functional additives on the stability of the colloidal system of milk. As part of this study, we studied the interaction of zinc ions with the dispersed phase of milk. Negatively charged fragments of the C-terminal site of K-casein containing carboxyl, OH– groups and phosphoric acid residues were simulated before and after interaction with zinc ions. The models of the C-terminal region fragments of K-casein were obtained in the QChem application using the IQmol molecular editor. The calculations were carried out on the equipment of the data processing center of the North-Caucasus Federal University (Schneider Electric). Modeling parameter was energy, method – HF (Hartree-Fock method), basis: 6-31G, convergence - 5, force field - Ghemical, modeling was performed in a vacuum. The simulation showed that the negative charge in the considered fragments of the C-terminal site of the K-casein is concentrated on the oxygen atoms belonging to the carboxyl, hydroxyl groups and phosphoric acid residues. The interaction of positively charged zinc ions with the most negative charged regions leads to a significant redistribution of the electron density, a change in the spatial configuration and a change in the total energy of the regions. It has been established that after the interaction of the C-terminal fragment of K-casein containing 18 amino acid residues with zinc ions, the system’s energy significantly decreases from - 6517.503 to - 10066.149 kJ/mol, and changes its spatial configuration, which indicates a significant energy benefit of the Zn-casein complex existence
format	Статья
author	Blinov, A. V. Блинов, А. В. Serov, A. V. Серов, А. В. Kravtsov, A. A. Кравцов, А. А. Blinova, A. A. Блинова, А. А. Khramtsov, A. G. Храмцов, А. Г. Gvozdenko, A. A. Гвозденко, А. А.
author_facet	Blinov, A. V. Блинов, А. В. Serov, A. V. Серов, А. В. Kravtsov, A. A. Кравцов, А. А. Blinova, A. A. Блинова, А. А. Khramtsov, A. G. Храмцов, А. Г. Gvozdenko, A. A. Гвозденко, А. А.
author_sort	Blinov, A. V.
title	Quantum-chemical simulation of the interaction between the Zn2+ ions with C-terminal sites of kappa-casein
title_short	Quantum-chemical simulation of the interaction between the Zn2+ ions with C-terminal sites of kappa-casein
title_full	Quantum-chemical simulation of the interaction between the Zn2+ ions with C-terminal sites of kappa-casein
title_fullStr	Quantum-chemical simulation of the interaction between the Zn2+ ions with C-terminal sites of kappa-casein
title_full_unstemmed	Quantum-chemical simulation of the interaction between the Zn2+ ions with C-terminal sites of kappa-casein
title_sort	quantum-chemical simulation of the interaction between the zn2+ ions with c-terminal sites of kappa-casein
publisher	Consulting and Training Center - KEY
publishDate	2019
url	https://www.scopus.com/record/display.uri?eid=2-s2.0-85075974921&origin=resultslist&sort=cp-f&src=s&st1=Quantum-chemical+simulation+of+the+interaction+between+the+Zn2%2b+ions+with+C-terminal+sites+of+kappa-casein&st2=&sid=a4771603d9feb028a991423cf9f69025&sot=b&sdt=b&sl=121&s=TITLE-ABS-KEY%28Quantum-chemical+simulation+of+the+interaction+between+the+Zn2%2b+ions+with+C-terminal+sites+of+kappa-casein%29&relpos=0&citeCnt=0&searchTerm= https://dspace.ncfu.ru/handle/20.500.12258/9488
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Quantum-chemical simulation of the interaction between the Zn2+ ions with C-terminal sites of kappa-casein

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