QUANTUM-CHEMICAL SIMULATION OF THE INTERACTION OF AMINO ACIDS WITH CALCIUM CARBONATE
https://doi.org/10.37493/2307-910X.2022.2.5
Abstract
This article presents the results of quantum chemical modeling of the interaction of the CO32-anion with a number of proteinogenic amino acids to identify the most energetically advantageous system and further compare with the results of a laboratory experiment. As a result of data analysis, it was found that all possible interactions are optimal, since they have a high difference in the total energy of the system, as well as a high value of chemical rigidity. It was found that the most optimal interactions are the interactions of CO32-asparagine and CO32-serine, which is due to the largest difference in the energy of the system relative to the amino acid model (∆E = 262.907 ± 0.088 kcal/mol) and the highest value of chemical stability (n = 0.218 eV).
Supporting agencies: The study was supported financially by the Council for Grants of the President of the Russian Federation (project SP-476.2022.4)
About the Authors
D. M. Remizov
North-Caucasian Federal University
Russian Federation
Russian Federation
Remizov Danil M., Master student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology.
Pyshkin str. 1, 355029 Stavropol, 8-928-222-05-43
A. A. Blinova
North-Caucasian Federal University
Russian Federation
Russian Federation
Blinova Anastasiya A. - Ph. D., assistant professor of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology.
Pyshkin str. 1, 355029 Stavropol, 8-988-767-94-60
M. A. Pirogov
North-Caucasian Federal University
Russian Federation
Russian Federation
Pirogov Maxim A. - student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology.
Pyshkin str. 1, 355029 Stavropol, 8-961-488-39-20
D. G. Maglakelidze
North-Caucasian Federal University
Russian Federation
Russian Federation
Maglakelidze David G. - student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology.
Pyshkin str. 1, 355029 Stavropol, 8-909-759-22-48
P. S. Leontiev
North-Caucasian Federal University
Russian Federation
Russian Federation
Leontiev Pavel S. - student of the Department of Physics and Technology of Nanostructures and Materials, Faculty of Physics and Technology.
Pyshkin str. 1, 355029 Stavropol, Russia, 8-968-264-64-43
References
1. Matrix polyelectrolyte microcapsules: new system for macromolecule encapsulation / D.V. Volodkin, A.I. Petrov, M. Prevot, G.B. Sukhorukov // Langmuir. – 2004. – V. 20. – N. 8. – P. 3398-3406.
2. Dependence of sub-micron vaterite container release properties on pH and ionic strength of the surrounding solution / B. Parakhonskiy, F. Tessarolo, A. Haase, R. Antolini // Advances in Science and Technology. – Trans Tech Publications Ltd, 2013. – V. 86. – P. 81-85.
3. Ogino, T. The formation and transformation mechanism of calcium carbonate in water / T. Ogino, T. Suzuki, K. Sawada // Geochimica et Cosmochimica Acta. – 1987. – V. 51. – N. 10. – P. 2757-2767.
4. Reeds, P.J. Dispensable and indispensable amino acids for humans / P.J. Reeds // The Journal of Nutrition. – 2000. – V. 130. – N. 7. – P. 1835S-1840S.
5. Sintez nanochastits dioksida margantsa v srede serosoderzhashchikh aminokislot / E. L. Malaya, A. V. Blinov, L. P. Aref'eva, S. O. Krandievskii // Aktual'nye problemy ehlektroehnergetiki, ehlektroniki i nanotekhnologii : Materialy IV-i ezhegodnoi nauchno-prakticheskoi konferentsii Severo-Kavkazskogo federal'nogo universiteta, Stavropol', 04–30 aprelya 2016 goda. – Stavropol': Izdatel'skii dom "Tehsehra", 2016. – S. 26-28.
6. Razrabotka ehlementosbalansirovannogo kompleksa lizinatoriboflavinata s ehssentsial'nymi mikroehlementami / A. B. Golik, N. P. Oboturova, A. V. Blinov, A. A. Nagdalyan // Innovatsionnoe razvitie agrarno-pishchevykh tekhnologii: Materialy mezhdunarodnoi nauchnoprakticheskoi konferentsii, Volgograd, 17–18 iyunya 2021 goda / Pod obshchei redaktsiei I.F. Gorlova. – Volgograd: Obshchestvo s ogranichennoi otvetstvennost'yu "SFERA", 2021. – S. 221-225.
7. M.J. Lopez, S.S. Mohiuddin Biochemistry, essential amino acids. In: StatPearls. StatPearls Publishing, Treasure Island (FL); 2021.
8. Wu, G. Amino acids: metabolism, functions, and nutrition / G. Wu // Amino acids. – 2009. – V. 37. – N. 1. – P. 1-17.
9. Hou, Y. Dietary essentiality of ―nutritionally non-essential amino acids‖ for animals and humans / Y. Hou, Y. Yin, G. Wu // Experimental Biology and Medicine. – 2015. – V. 240. – N. 8. – P. 997-1007.
10. Hou, Y. Nutritionally essential amino acids / Y. Hou, G. Wu // Advances in Nutrition. – 2018. – V. 9. – N. 6. – P. 849-851.
11. Flooding with L-[1-13C] leucine stimulates human muscle protein incorporation of continuously infused L-[1-13C] valine / K.E.N.N.E.T.H. Smith, J.M. Barua, P.W. Watt, C.M. Scrimgeour, M.J. Rennie // American Journal of Physiology-Endocrinology And Metabolism. – 1992. – V. 262. – N. 3. – P. E372-E376.
12. Effects of flooding amino acids on incorporation of labeled amino acids into human muscle protein / K. Smith, N. Reynolds, S. Downie, A. Patel, M.J. Rennie // American Journal of Physiology-Endocrinology And Metabolism. – 1998.
13. Tien Lea, D. Improving nutritional quality of plant proteins through genetic engineering / D. Tien Lea, H. Duc Chua, N. Quynh Lea // Current genomics. – 2016. – V. 17. – N. 3. – P. 220229.
14. Aledo, J.C. Methionine in proteins: The Cinderella of the proteinogenic amino acids / J.C. Aledo // Protein Science. – 2019. – V. 28. – N. 10. – P. 1785-1796.
15. Kussmann, J. Linear‐scaling self‐consistent field methods for large molecules / J. Kussmann, M. Beer, C. Ochsenfeld // Wiley Interdisciplinary Reviews: Computational Molecular Science. – 2013. – V. 3. – N. 6. – P. 614-636.
16. Schaller, T. Structure of molecular tweezer complexes in the solid state: NMR experiments, X-ray investigations, and quantum chemical calculations / T. Schaller, U.P. Büchele, F.G. Klärner, D. Bläser, R. Boese, S.P. Brown, H.W. Spiess, F. Koziol, J. Kussmann, C. Ochsenfeld // Journal of the American Chemical Society. – 2007. – V. 129. – N. 5. – P. 1293-1303.
17. Pisula ,W. Helical packing of discotic hexaphenyl hexa-peri-hexabenzocoronenes: Theory and experiment / W. Pisula, Ž. Tomović, M.D. Watson, K. Müllen, J. Kussmann, C. Ochsenfeld, T. Metzroth, J. Gauss // The Journal of Physical Chemistry B. – 2007. – V. 111. – N. 26. – P. 7481-7487.
18. Flaig, D. Convergence of electronic structure with the size of the QM region: example of QM/MM NMR shieldings / D. Flaig, M. Beer, C. Ochsenfeld // Journal of chemical theory and computation. – 2012. – V. 8. – N. 7. – P. 2260-2271.
19. Komp'yuternoe kvantovo-khimicheskoe modelirovanie polikomponentnykh sistem SiO2-MexOy / A.A. Gvozdenko, A.V. Blinov, M.A. Yasnaya, A.B. Golik, V.V. Raffa, V.N. Kramarenko, D.G. Maglakelidze, I.M Shevchenko // Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov. – 2020. – № 12. – S. 394-404.
20. Quantum-chemical simulation of copper oxide nanoparticles stabilizatio / D.M. Remizov, A.A. Gvozdenko, A.V. Blinov, V.V. Raffa, A.B. Golik, D.G. Maglakelidz
Review
For citations:
Remizov D.M., Blinova A.A., Pirogov M.A., Maglakelidze D.G., Leontiev P.S. QUANTUM-CHEMICAL SIMULATION OF THE INTERACTION OF AMINO ACIDS WITH CALCIUM CARBONATE. Modern Science and Innovations. 2022;(2):52-61. https://doi.org/10.37493/2307-910X.2022.2.5
Views:
81
Email this article 