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. 2021 Oct 5;11:19707. doi: 10.1038/s41598-021-99227-7

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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 simulation of (DV-1-TLR-4 complex at 100 ns (ns). (A) Molecular dynamics trajectory (system set-up for the simulation), (B) Root Mean Square Deviation of docked complex shows very minimal deviation which reflects the stable microscopic interaction between DV1 and TLR4 molecule (C) RMSF-Root Mean Square Fluctuation plot of docked protein complex side chain fluctuation in plot generates peak which reflects the flexibility of side chain of docked protein complex. (D) Time evolution of the radius of gyration (rRyr) during 100 ns of MD simulation.