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.