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. Author manuscript; available in PMC: 2023 Jan 24.
Published in final edited form as: J Chem Inf Model. 2021 Dec 30;62(2):324–339. doi: 10.1021/acs.jcim.1c00868

Figure 8.

Figure 8.

(A) Final frame surface representation of HepI simulations with space filling ligands and (B) bar plot of center of mass distance between N and C termini of HepI in the apo (green), substrate (blue), product with deprotonated Asp13 (black), and product with protonated Asp13 complex simulations (magenta). (n.s. = “not significant,” **** = p < 0.01).