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. Author manuscript; available in PMC: 2019 Jul 5.
Published in final edited form as: J Phys Chem B. 2018 Jun 21;122(26):6673–6689. doi: 10.1021/acs.jpcb.8b02144

Figure 6. Correspondence between experimental and MD-derived order parameters for EnHD.

Figure 6

The experimental (black points) and MD-derived order parameters (red points – AMBER, purple points – ilmm, green points – GROMACS, and blue points – NAMD) are plotted as a function of residue number for EnHD. Excellent correspondence was observed for all force fields except at the N-terminus. A larger number of simulations or significantly longer simulations are required for MD to reproduce the order parameters for highly flexible terminal residues that may become trapped in local minima.