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. Author manuscript; available in PMC: 2021 Nov 10.
Published in final edited form as: J Chem Theory Comput. 2020 Oct 13;16(11):7184–7194. doi: 10.1021/acs.jctc.0c00847

Figure 11.

Figure 11.

(A) Rendering from the crystal structures for 3 bound to MIF (PDB ID 5HVT) highlighting the weaker cation- π interactions with Lys32A. (B) Snapshot from the end of an MC simulation for the complex in water showing preference for the aryl-aryl interaction with Tyr36A.