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. 2022 Jul 5;23(17):e202200175. doi: 10.1002/cphc.202200175

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© 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH

This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.

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Comparison between the XRD 1PEF peptide (purple) and the average minimum energy structures – ${\overline{X}}_{c 22}$ (red), ${\overline{X}}_{c 27}$ (green) and ${\overline{X}}_{c 36}$ (blue) – obtained using ASMD simulations with $v_{s} = 1 Å / ns$ and 100 tps.