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Full geometry optimizations, relaxed scans and transition structure searches were carried out with Gaussian 16 83 with the ONIOM 84 QM/MM method using the B3LYP hybrid functional 85 and 6-31 G(d) basis set with ultrafine integration grids for the QM part and the ff14SB 78 , gaff2 79 and TIP3P 86 force fields for the MM part (protein, substrate and water, respectively) with electrostatic embedding

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doi: 10.1016/j.phymed.2012.07.001

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Fragment ions at m/z of 92.1 and 77.9 were additionally used for the detection and confirmation of 1-MNA, respectively