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. 2021 Apr 13;11:8002. doi: 10.1038/s41598-021-87061-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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Varied electrostatic potential distribution for the LBD of LXRα (A) and LXRβ (B) bound with different D3 and L3 derivatives, including for the ligand binding pocket and H12 helix. Positive electrostatic potential is shown in blue and negative electrostatic potential is shown in red. The images were made with PyMOL(v2.4.0, https://pymol.org/2/)⁹⁹ based on electrostatic potential analyses of the representative complex structures in our equilibrated MD simulations using APBS (v1.2.0, http://www.poissonboltzmann.org/)⁹⁸.

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