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. 2020 Jul 22;10:12175. doi: 10.1038/s41598-020-68887-2

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© The Author(s) 2020

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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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The difference between gyration radius ( $Δ R_{g}$ ) of each frame configurations with the first frame during TMD trajectories. The figures in left panels show kymographs of three sets of the TMD simulations, protein wild type in TIP3P water model (TIP3P-WT), mutated protein in TIP3P water model (TIP3P-MT) and protein wild type in TIP4PD water model (TIP4PD-WT). Color bar in the right side indicates the values and the locations of the hot sites are colored as red, yellow and cyan in the left side of the plots indicating the first, second and third priorities, respectively. B1 compares the average $Δ R_{g}$ for valine and alanine residues in the hot sites (see text) the black arrows point to the most different of $Δ R_{g}$ between the valine and alanine residues. B2 compares time averaged $Δ R_{g}$ of the residues for the three sets of the simulations.