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. 2021 Jul 30;11:15520. doi: 10.1038/s41598-021-95044-0

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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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Molecular dynamics simulations of the exit pathway of o-carborane, C₂B₁₀H₁₂ out of the C-terminal cavity of RHCC-NT. (A) Biased distribution, $P_{i}^{b} (d)$ of the simulation and (B) global free energy, G(d) as o-carborane moves out of the cavity through the interhelical channel into the solvent. (C) Cartoon representation of calculated o-carborane positions as it moves between the solvent and cavity through the interhelical channel of the nanotube. Protein figures were made using PyMOL 2.3.2 (https://pymol.org/2/).