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. 2020 Mar 24;8:164. doi: 10.3389/fchem.2020.00164

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Copyright © 2020 Chen, Tian, Gao, Wu, Luo, Ju and Liu.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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The 10 ns molecular dynamics (MD) results of compounds 36, N1, N2, and N3 in wild-type HIV-1 reverse transcriptase (RT). (A) Root mean square deviation (RMSD) values of backbone atoms of the protein. (B) RMSD values of the ligands. (C) Root mean square fluctuation (RMSF) values of the chain A. (D) RMSF values of the chain B. (E) Radius of gyration (Rg) values of backbone atoms. (F) The total number of hydrogen bonds between the ligands and the protein.