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. 2019 Mar 21;20(6):1432. doi: 10.3390/ijms20061432

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© 2019 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 (http://creativecommons.org/licenses/by/4.0/).

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(A) Scheme of the collective variables (CVs) setup. (B) Rendering of the volume in which the ligand tail is confined using harmonic walls (see the text in Section 2.3).