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. 2022 Jul 14;19(14):8588. doi: 10.3390/ijerph19148588

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© 2022 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Molecular dynamics simulation of unbound and DahA bound TLR4 structures: (A) fluctuation plot of the number of amino acid residues of unbound (blue) and bound structure (orange) of TLR4 chain A, (B) fluctuation plot of the number of amino acid residues of unbound (blue) and bound structure (orange) of TLR4 chain B, (C) fluctuation plot of the number of amino acid residues of unbound (blue) and bound structure (orange) of TLR4 chain C, (D) fluctuation plot of the number of amino acid residues of unbound (blue) and bound structure (orange) of TLR4 chain D, (E) superimposition of unbound TLR4 structures from 0 ns to 10 ns, (F) superimposition of DahA bound TLR4 structures from 0 ns to 10 ns, and (G) superimposition of unbound TLR4 (blue) at 0 ns and DahA (pink) bound TLR4 (orange) at 10 ns.