DETERMINATION OF THE OPTIMAL CONFIGURATION OF THE MOLECULAR SYSTEM MANGANESE SILICATE NANOPARTICLES-AN ESSENTIAL AMINO ACID

In this study, the optimal configuration of the molecular system «manganese silicate nanoparticles - essential amino acid» was determined using quantum chemical simulation. To begin with, quantum chemical simulation of individual molecules of manganese silicate and essential amino acids was carried...

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Главные авторы:	Blinova, A. A., Блинова, А. А., Pirogov, M. A., Пирогов, М. А., Leontiev, P. S., Леонтьев, П. С., Filippov, D. D., Филиппов, Д. Д.
Formato:	Статья
Idioma:	Russian
Publicado em:	2024
Assuntos:	Manganese silicate nanoparticles Essential amino acids Quantum chemical modeling Lysine IR spectroscopy
Acesso em linha:	https://dspace.ncfu.ru/handle/123456789/27121
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id	ir-123456789-27121
record_format	dspace
spelling	ir-123456789-271212024-04-03T09:39:38Z DETERMINATION OF THE OPTIMAL CONFIGURATION OF THE MOLECULAR SYSTEM MANGANESE SILICATE NANOPARTICLES-AN ESSENTIAL AMINO ACID ОПРЕДЕЛЕНИЕ ОПТИМАЛЬНОЙ КОНФИГУРАЦИИ МОЛЕКУЛЯРНОЙ СИСТЕМЫ «НАНОЧАСТИЦЫ СИЛИКАТА МАРГАНЦА-НЕЗАМЕНИМАЯ АМИНОКИСЛОТА» Blinova, A. A. Блинова, А. А. Pirogov, M. A. Пирогов, М. А. Leontiev, P. S. Леонтьев, П. С. Filippov, D. D. Филиппов, Д. Д. Manganese silicate nanoparticles Essential amino acids Quantum chemical modeling Lysine IR spectroscopy In this study, the optimal configuration of the molecular system «manganese silicate nanoparticles - essential amino acid» was determined using quantum chemical simulation. To begin with, quantum chemical simulation of individual molecules of manganese silicate and essential amino acids was carried out, after which molecular systems «manganese silicate nanoparticles - essential amino acids» were modeled, in which an oxygen atom attached to silicon atom in manganese silicate was combined with an ionized amino group of amino acids. As a result, it was found that the molecular systems «manganese silicate nanoparticles - essential amino acids» are energetically advantageous and chemically stable. Based on the data obtained, it can be concluded that the optimal configuration of these molecular systems is the interaction of manganese silicate with lysine through the ionized α-amino group of lysine. This molecular system has the highest values of the difference in total energy (ΔE = 73.268 kcal/mol) and chemical hardness (η = 0.144 eV), which are indicators of energy benefits and chemical stability of molecular system. After mixing manganese acetate, L-lysine and sodium silicate, manganese silicate nanoparticles stabilized with L-lysine were obtained. 2024-04-03T09:38:01Z 2024-04-03T09:38:01Z 2023 Статья Blinova, AA; Kastarnova, ES; Pirogov, MA; Kuznetsov, ES; Leontiev, PS; Filippov, DD. DETERMINATION OF THE OPTIMAL CONFIGURATION OF THE MOLECULAR SYSTEM MANGANESE SILICATE NANOPARTICLES-AN ESSENTIAL AMINO ACID // PHYSICAL AND CHEMICAL ASPECTS OF THE STUDY OF CLUSTERS NANOSTRUCTURES AND NANOMATERIALS. - 2023. - 15. - рр. 940-949. - DOI: 10.26456/pcascnn/2023.15.940 https://dspace.ncfu.ru/handle/123456789/27121 ru PHYSICAL AND CHEMICAL ASPECTS OF THE STUDY OF CLUSTERS NANOSTRUCTURES AND NANOMATERIALS application/pdf
institution	СКФУ
collection	Репозиторий
language	Russian
topic	Manganese silicate nanoparticles Essential amino acids Quantum chemical modeling Lysine IR spectroscopy
spellingShingle	Manganese silicate nanoparticles Essential amino acids Quantum chemical modeling Lysine IR spectroscopy Blinova, A. A. Блинова, А. А. Pirogov, M. A. Пирогов, М. А. Leontiev, P. S. Леонтьев, П. С. Filippov, D. D. Филиппов, Д. Д. DETERMINATION OF THE OPTIMAL CONFIGURATION OF THE MOLECULAR SYSTEM MANGANESE SILICATE NANOPARTICLES-AN ESSENTIAL AMINO ACID
description	In this study, the optimal configuration of the molecular system «manganese silicate nanoparticles - essential amino acid» was determined using quantum chemical simulation. To begin with, quantum chemical simulation of individual molecules of manganese silicate and essential amino acids was carried out, after which molecular systems «manganese silicate nanoparticles - essential amino acids» were modeled, in which an oxygen atom attached to silicon atom in manganese silicate was combined with an ionized amino group of amino acids. As a result, it was found that the molecular systems «manganese silicate nanoparticles - essential amino acids» are energetically advantageous and chemically stable. Based on the data obtained, it can be concluded that the optimal configuration of these molecular systems is the interaction of manganese silicate with lysine through the ionized α-amino group of lysine. This molecular system has the highest values of the difference in total energy (ΔE = 73.268 kcal/mol) and chemical hardness (η = 0.144 eV), which are indicators of energy benefits and chemical stability of molecular system. After mixing manganese acetate, L-lysine and sodium silicate, manganese silicate nanoparticles stabilized with L-lysine were obtained.
format	Статья
author	Blinova, A. A. Блинова, А. А. Pirogov, M. A. Пирогов, М. А. Leontiev, P. S. Леонтьев, П. С. Filippov, D. D. Филиппов, Д. Д.
author_facet	Blinova, A. A. Блинова, А. А. Pirogov, M. A. Пирогов, М. А. Leontiev, P. S. Леонтьев, П. С. Filippov, D. D. Филиппов, Д. Д.
author_sort	Blinova, A. A.
title	DETERMINATION OF THE OPTIMAL CONFIGURATION OF THE MOLECULAR SYSTEM MANGANESE SILICATE NANOPARTICLES-AN ESSENTIAL AMINO ACID
title_short	DETERMINATION OF THE OPTIMAL CONFIGURATION OF THE MOLECULAR SYSTEM MANGANESE SILICATE NANOPARTICLES-AN ESSENTIAL AMINO ACID
title_full	DETERMINATION OF THE OPTIMAL CONFIGURATION OF THE MOLECULAR SYSTEM MANGANESE SILICATE NANOPARTICLES-AN ESSENTIAL AMINO ACID
title_fullStr	DETERMINATION OF THE OPTIMAL CONFIGURATION OF THE MOLECULAR SYSTEM MANGANESE SILICATE NANOPARTICLES-AN ESSENTIAL AMINO ACID
title_full_unstemmed	DETERMINATION OF THE OPTIMAL CONFIGURATION OF THE MOLECULAR SYSTEM MANGANESE SILICATE NANOPARTICLES-AN ESSENTIAL AMINO ACID
title_sort	determination of the optimal configuration of the molecular system manganese silicate nanoparticles-an essential amino acid
publishDate	2024
url	https://dspace.ncfu.ru/handle/123456789/27121
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DETERMINATION OF THE OPTIMAL CONFIGURATION OF THE MOLECULAR SYSTEM MANGANESE SILICATE NANOPARTICLES-AN ESSENTIAL AMINO ACID

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