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. 2022 Apr 4;12(8):4534–4544. doi: 10.1021/acscatal.1c05694

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Free energy barriers for deacylation of carbapenem ACs with the 6α-hydroxyethyl group in the three different orientations. Each bar includes the barrier obtained with a single water molecule hydrogen bonded to Lys73:OQ2 (lowest barrier, in color; see Figure 4 for depiction of OQ2) and the barrier obtained with two water molecules hydrogen bonded to Lys73:OQ2 (highest barrier, in gray). Each barrier is derived from three individual US simulations, with standard deviations in parenthesis. IME: green, MER: pink.