Computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids
As part of this work, a computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids was carried out in order to determine the optimal stabilizer for Mg3(PO4)2 nanoparticles. Quantum chemical modeling was carried out using the QChem software and the IQmol...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | Russian |
| Published: |
North-Caucasus Federal University
2024-03-01
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| Series: | Современная наука и инновации |
| Subjects: | |
| Online Access: | https://msi.elpub.ru/jour/article/view/1554 |
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| Summary: | As part of this work, a computer quantum chemical simulation of the interaction of magnesium phosphate with essential amino acids was carried out in order to determine the optimal stabilizer for Mg3(PO4)2 nanoparticles. Quantum chemical modeling was carried out using the QChem software and the IQmol molecular editor. At the first stage, the modeling of the magnesium phosphate molecule and the molecules of essential amino acids was carried out, then the modeling of the molecular complex "amino acid- Mg3(PO4)2" was considered, in which the interaction of magnesium phosphate with an amino acid passed through an amino group. As a result, models of molecular complexes were obtained, and the values of the total energy of the molecular complex, the energies of the highest populated and lowest free molecular orbitals, chemical rigidity and the difference in the total energy of the amino acid and the molecular complex "amino acid- Mg3(PO4)2" were calculated. As a result, it was found that essential amino acids can be effective stabilizers of magnesium phosphate nanoparticles, which is confirmed by the values of the difference in total energy and chemical rigidity of molecular complexes. Due to the fact that the molecular complex of tryptophan and magnesium phosphate, in which the interaction of molecules occurs through the amino group in the in the indole ring of tryptophan, has the highest values of the difference in the total energy (∆E = 1946,223 kcal/mol) and chemical hardness (ε = 0.121 eV), it can be concluded that tryptophan is the optimal stabilizer for nanoparticles magnesium phosphate. |
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| ISSN: | 2307-910X |