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. 2023 Mar 1;16(3):376. doi: 10.3390/ph16030376

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© 2023 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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Characterization of 2h unbinding during metadynamics simulation. (A) The starting state of 2h. (B) the two-dimensional free-energy surface (FES) of 2h in COM1 and its dissection according to the minima obtained during the unbinding process. Each color and each line of FES correspond to 1 kcal/mol. (C,D) Conformations representing the different states of 2h in COM1, enlarged from two respective basins (mini-1 and 2). The FES of 2h is ~10 kcal/mol. The free energy is contoured in steps of 2 kcal/mol up to 10 kcal/mol. In panels (C,D), the inhibitor 2h is represented in yellow and amino acids are shown in green. The red dotted line represents the HB between residues and 2h.Gb.