04.11.2022; Тернопіль, Україна: IV Міжнародна наукова конференція «Проблеми та перспективи реалізації та впровадження міждисциплінарних наукових досягнень»
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MODELLING AMINO ACID THREONINE UNDER IONIZING RADIATION: MECHANISM OF FRAGMENTATION

  • Yevhen Remeta ,
  • Yevhenii Kryachko
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Опубліковано 12.11.2022

Як цитувати

Remeta , Y., & Kryachko , Y. (2022). MODELLING AMINO ACID THREONINE UNDER IONIZING RADIATION: MECHANISM OF FRAGMENTATION. Матеріали конференцій МЦНД, (04.11.2022; Тернопіль, Україна), 148–157. вилучено із https://archive.mcnd.org.ua/index.php/conference-proceeding/article/view/313

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Анотація

This work grew from our observations, mainly of the second co-author, over the years on the chemical reactions of amino acids under ionization that have been often debated, interpreted differently and not always clearly. Usually chemical reactions produce messy mixtures of products. The reaction of the interaction of amino acids with ionization radiation - or, simply, ionization - is no exception. The intricacies of its description has attracted the attention of researchers over the past few decades. On the contrary, we set ourselves the goal of elucidating the molecular orbital mechanism of the fragmentation process, which underlies the aforementioned reaction and prevails in the latter, using the amino acids threonine whose interaction with radiation is considered in this work quantum mechanically, within the density functional theory. And thus, we came to the conclusion that along with fragmentation, there is in parallel some alternative pathway that fuses fragmentation products via a novel "fragmentation bonding". The latter is studied in detail on the example of threonine ionization, extended to the 2nd order of the Möller-Plesset perturbation theory.

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