Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids
In this work, a quantum-chemical modeling of the process of interaction of calcium phosphate with amino acids was carried out. Within the framework of the quantum chemical modeling, the total energy of the molecular complex E, the energy difference between the amino acid molecule, and the «calcium...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | Russian |
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Tver State University
2022-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
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| Online Access: | https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-352/?lang=en |
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| author | A.A. Blinova A.V. Blinov M.A. Pirogov D.G. Maglakelidze A.A. Yakovenko |
| author_facet | A.A. Blinova A.V. Blinov M.A. Pirogov D.G. Maglakelidze A.A. Yakovenko |
| author_sort | A.A. Blinova |
| collection | DOAJ |
| description | In this work, a quantum-chemical modeling of the process of interaction of calcium phosphate with amino acids was carried out. Within the framework of the quantum chemical modeling, the total energy of the molecular complex E, the energy difference between the amino acid molecule, and the «calcium phosphate – amino acid» system ∆E, the energy of the highest occupied molecular orbital EHOMO, the energy of the lowest free molecular orbital ELUMO, and the chemical rigidity of the system η were calculated. In this work, 8 essential proteinogenic amino acids were considered as stabilizers. As a result of the data analysis, it is found that all the presented interactions are energetically favorable: ∆E > 3370 kcal/mol, and the chemical rigidity of these interactions is in the range from 0,049 to 0,090 eV. Based on the obtained data, the most stable and energetically favorable interaction is the «calcium phosphate – Lys» system (∆E = 3395,848 ± 0,151 kcal/mol, η = 0,085 ± 0,006 eV). To confirm the data obtained, the samples were examined by IR spectroscopy. It has been established that the interaction of the amino acid lysine with the surface of a calcium phosphate particle occurs when oxygen is bound to amino groups in the lysine molecule. |
| first_indexed | 2024-04-13T04:47:10Z |
| format | Article |
| id | doaj.art-a683f7a6d63b4184880d79840daa65b4 |
| institution | Directory Open Access Journal |
| issn | 2226-4442 2658-4360 |
| language | Russian |
| last_indexed | 2024-04-13T04:47:10Z |
| publishDate | 2022-12-01 |
| publisher | Tver State University |
| record_format | Article |
| series | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| spelling | doaj.art-a683f7a6d63b4184880d79840daa65b42022-12-22T03:01:48ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602022-12-011435236110.26456/pcascnn/2022.14.352Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids A.A. Blinova0A.V. Blinov1M.A. Pirogov2D.G. Maglakelidze3A.A. Yakovenko4North- Caucasus Federal University, Stavropol, RussiaNorth- Caucasus Federal University, Stavropol, RussiaNorth- Caucasus Federal University, Stavropol, RussiaNorth- Caucasus Federal University, Stavropol, RussiaNorth- Caucasus Federal University, Stavropol, Russia In this work, a quantum-chemical modeling of the process of interaction of calcium phosphate with amino acids was carried out. Within the framework of the quantum chemical modeling, the total energy of the molecular complex E, the energy difference between the amino acid molecule, and the «calcium phosphate – amino acid» system ∆E, the energy of the highest occupied molecular orbital EHOMO, the energy of the lowest free molecular orbital ELUMO, and the chemical rigidity of the system η were calculated. In this work, 8 essential proteinogenic amino acids were considered as stabilizers. As a result of the data analysis, it is found that all the presented interactions are energetically favorable: ∆E > 3370 kcal/mol, and the chemical rigidity of these interactions is in the range from 0,049 to 0,090 eV. Based on the obtained data, the most stable and energetically favorable interaction is the «calcium phosphate – Lys» system (∆E = 3395,848 ± 0,151 kcal/mol, η = 0,085 ± 0,006 eV). To confirm the data obtained, the samples were examined by IR spectroscopy. It has been established that the interaction of the amino acid lysine with the surface of a calcium phosphate particle occurs when oxygen is bound to amino groups in the lysine molecule. https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-352/?lang=enquantum chemical modelingcalcium phosphatevalineleucineisoleucinemethioninethreoninelysinephenylalaninetryptophanchemical rigidityir spectroscopy methodtotal energy of the molecular complex |
| spellingShingle | A.A. Blinova A.V. Blinov M.A. Pirogov D.G. Maglakelidze A.A. Yakovenko Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов quantum chemical modeling calcium phosphate valine leucine isoleucine methionine threonine lysine phenylalanine tryptophan chemical rigidity ir spectroscopy method total energy of the molecular complex |
| title | Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids |
| title_full | Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids |
| title_fullStr | Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids |
| title_full_unstemmed | Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids |
| title_short | Computer quantum chemical modeling of the interaction of calcium phosphate with amino acids |
| title_sort | computer quantum chemical modeling of the interaction of calcium phosphate with amino acids |
| topic | quantum chemical modeling calcium phosphate valine leucine isoleucine methionine threonine lysine phenylalanine tryptophan chemical rigidity ir spectroscopy method total energy of the molecular complex |
| url | https://physchemaspects.ru/2022/doi-10-26456-pcascnn-2022-14-352/?lang=en |
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