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PresentationsQuantum chemical modeling of non-canonical amino acidsInstitute of Cell Biophysics Russian Academy of Sciences, aa-badalov1@mail.ru 1Voronezh State University Non-canonical amino acids differ from regular amino acids in that they are not directly encoded by DNA and have unique chemical and biological properties. Scientific research aimed at studying the quantum-chemical parameters of non-canonical amino acids (NCAs) is an important step in the field of biochemistry and pharmacology. In our study, we focused on determining the geometric and thermodynamic parameters of these molecules, which can open up new horizons in the creation of drugs and biomaterials. The work used the modern quantum-chemical package MOPAC, with PM7 parameterization. The objects of the study were isolated non-canonical amino acids: 4-aminobenzoic acid, 4-hydroxyproline, Azetidine-2-carboxylic acid, Allothreonine, Beta-alanine, Hypuzine, Homonorleucine, Dehydroalanine, Desmosine, Isoserine, Canavanine, Carboxyglutamic acid, Kisqualic acid, Lanthionine, Norvaline, Norleucine, Ornithine, Pipecolic acid, Pyroglutamic acid, Cystathianine. Within the framework of PM7 calculations, we determined key parameters, including bond lengths, electron density, dipole moments and gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). Despite the extremely scarce available experimental data confirming our calculations, we obtained valuable data that can serve as a basis for future studies. The main results of our study showed that some non-canonical amino acids have unique electronic structure properties that potentially make them effective for interactions with proteins, nucleic acids and other macromolecules and assemblies.
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