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. 2021 Jun 23;11:13129. doi: 10.1038/s41598-021-92480-w

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© The Author(s) 2021

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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(A) The lowest binding energy (BE) per ligand resulting from the docking of the set of 132 known ligands to the ensemble of representative structures after clustering of SULT1A1/PAPS obtained from the MD (denoted by orange squares) and MDeNM (denoted by purple stars) simulations. (B) Differences between the best BEs retained for the MD and MDeNM conformations; for the better visualization, only differences larger than 0.5 kcal/mol are indicated.