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Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide

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Figure

Fig. 1 shows the calculated catecholate FeEnterobactin ([CatFeEB] 3 ) contrasted with experimental [SalFeH 3 EB] 0 .
Fig. 2. H 6 EB fragments based on MALDI-TOF MS spectra [1], calculated using minimum and maximum atomic weights (ma) from the IUPAC 2013 technical report [12], and Mm (monoisotopic mass) [16]
Fig. 3. CatFeEnterobactin (CatFeEB) and SalFeH 3 Enterobactin (FeH 3 EB) fragments based on MALDI-TOF MS spectra [1], cal- cal-culated using minimum and maximum atomic weights (ma) from the IUPAC 2013 technical report [12] and monoisotopic mass Mm [16]
Fig. 4. Dihedral angles of structure-2 arms (g) as a function of time (a-c) and frequency distribution (d-f).
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