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. 2021 Dec 8;22(24):13215. doi: 10.3390/ijms222413215

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© 2021 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Results from metadynamics simulations. (A) Heat map of selected pathways with (h) and without (a) allosteric ligand. (B) Boxplots of simulation times ( $Δ$ T) until the ligand completely dissociated from the active site. (C) Boxplots of maximal potential (P_max) registered until the ligand completely dissociated from the active site. ⧫: allosteric ligand.