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. Author manuscript; available in PMC: 2017 Jun 1.
Published in final edited form as: J Mol Graph Model. 2016 Apr 27;67:33–43. doi: 10.1016/j.jmgm.2016.04.006

Figure 5.

Figure 5

Projections of four-dimensional PMFs onto the CThr-NGly reaction coordinate demonstrate good convergence in both each simulation and between simulations. A comparison of Thr-In (a.) and Thr-Out (b.) PMFs as a function of simulation time show that the minima and barriers are largely converged after 750 ps/window. Comparison of each of the three final Thr-In (c.) and Thr-Out (d.) PMFs demonstrate that although small differences exist, the free energies and locations of the minima and barriers are consistent in each PMF.