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. Author manuscript; available in PMC: 2019 Jun 3.
Published in final edited form as: J Phys Chem B. 2019 Apr 4;123(15):3163–3176. doi: 10.1021/acs.jpcb.8b11496

Figure 2.

Figure 2.

(A) Average helicity of ClavA in the absence or presence of Zn(II) at four different temperatures. Bars represent the average of three trials ± the standard error. Welch’s t-test: *p < 0.05 (B) Final snapshots of representative trials at 360 K. The secondary structure of ClavA is shown, with Zn(II)-binding region represented in red, Zn(II) ion represented in gray, and His17 and H21 represented as a ball-and-stick model. (C) Secondary structure evolution (DSSP analysis) of the same representative trials at 360 K throughout 100 ns simulations.