Erratum pubs.acs.org/JCTC
Correction to Simulating Protein Fold Switching by Replica Exchange with Tunneling Nathan A. Bernhardt,* Wenhui Xi,* Wei Wang,* and Ulrich H. E. Hansmann* J. Chem. Theory Comput. 12 (11), 2016, 5656−5666. DOI: 10.1021/acs.jctc.6b00826
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e noticed after publication that we have submitted erroneously an image for Figure 5 that does not correspond to the caption and to the discussion in the article. In order to rectify our mistake, we show here the correct figure. The underlying energy landscape is also shown in the the original work as Figure 6a. We also remark that the RMSD values in Figure 3 are in nanometers and not in angstroms.
Figure 5. Free energy of the serum amyloid A fragment as obtained from our RET simulation projected on the root-mean-square deviation (RMSD) with respect to the fragment in an ideal helix configuration or in an ideal β-hairpin configuration. Free energies are given in units of RT. Representative configurations are shown for the main basins in the landscape. For comparison, we mark with a red line the transition path from helix to hairpin as seen in our regular molecular dynamics simulation.
© 2016 American Chemical Society
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DOI: 10.1021/acs.jctc.6b01219 J. Chem. Theory Comput. XXXX, XXX, XXX−XXX
