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. 2019 Oct 25;9:15375. doi: 10.1038/s41598-019-51816-3

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© The Author(s) 2019

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 accessibility of C438 differs in the absence and presence of external force in MD simulations. (A) Side chain Solvent Accessible Surface Area (SASA) of C438 and C526, and distances between ends of residues forming two relevant salt bridges, are plotted based on 200 ns equilibrium MD simulation (left) and 2.2 μs steered simulation in the presence of 100 pN external force (right). The position of snapshots shown in panels B, C, and D are highlighted as red dashed lines. (B–D) snapshots from the simulations. B is a typical snapshot from an equilibrium simulation, whereas (C,D) are snapshots before and after the rupture of R326-D536 salt bridge in the steered simulation.

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