Determination of the optimal configuration of the molecular system «manganese silicate nanoparticles-an essential amino acid

• Published in: Fiziko-himičeskie aspekty izučeniâ klasterov, nanostruktur i nanomaterialov (Online) no. 15; pp. 940 - 949
• Main Authors: A.A. Blinova, E.S. Kastarnova, M.A. Pirogov, E.S. Kuznetsov, P.S. Leontiev, D.D. Filippov
• Format: Journal Article
• Language: Russian
• Published: Tver State University 01-12-2023
• Subjects: essential amino acids; ir spectroscopy; lysine; manganese silicate nanoparticles; quantum chemical modeling
• ISSN: 2226-4442; 2658-4360
• DOI: 10.26456/pcascnn/2023.15.940

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.