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Mechanism of chemical reactions in the active site of aspartate N-acetyltransferase NAT8L revealed by molecular modelingстатья
- Авторы: Polyakov I.V., Khrenova M.G., Grigorenko B.L., Nemukhin A.V.
- Журнал: Mendeleev Communications
- Том: 32
- Год издания: 2022
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 739
- Последняя страница: 741
- DOI: 10.1016/j.mencom.2022.11.010
- Аннотация: The results of a computational study of the synthesis of a keybrain metabolite, N-acetyl-l-aspartate, catalyzed by aspartateN-acetyltransferase, encoded by the NAT8L gene, are reported.The reaction Gibbs energy profiles were computed usingmolecular dynamics simulations with interaction potentialsestimated on-the-fly by the quantum mechanics/molecularmechanics QM(PBE0/6-31G**)/MM(CHARMM) approach.The revealed reaction mechanism includes four elementarysteps with corresponding activation energies not exceeding14 kcal mol−1.
- Добавил в систему: Хренова Мария Григорьевна