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. 2024 Jun 13;64(13):5194–5206. doi: 10.1021/acs.jcim.4c00338

Figure 10.

Figure 10

(a) Potential of the mean force profile of the fully bound state and prebound state from umbrella sampling over the distance between the carbonyl oxygen of Phe41 (F41-O) and the backbone nitrogen of Arg17 (R17-N). (b) Interaction between Gln194 and Cys14 in the direct proximity of the TfeGly side chain.