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. 2019 Jun 18;9:8707. doi: 10.1038/s41598-019-45206-y

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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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Overlay of the binding mode of the C_9k inhibitor at the beginning and at the end of the MD simulations of (CDOCKER binding mode), (A) Y717H and (B) Y717R mutant models. (C) Calculated MM-PBSA binding energy of compound C_9i with telomerase (from MD of CDOCKER binding mode).