Skip to main content
. Author manuscript; available in PMC: 2019 Sep 19.
Published in final edited form as: J Phys Chem B. 2019 Sep 4;123(37):7840–7851. doi: 10.1021/acs.jpcb.9b06759

Figure 2.

Figure 2.

The free energy profile along the ΔRMSD coordinate by NEB computations and WHAM analysis of the umbrella sampling data for apo YopH. The inset shows the NEB determined structural evolution images along the loop open-closure conformational exchange pathway. The two end starting structures were prepared from 1YTS and 1YPT according to the procedure described in Methods section.