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. 2018 Jan 30;10:3. doi: 10.1186/s13321-018-0257-z

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© The Author(s) 2018

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided 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 Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 9 — Measured RMSD for 20 ns molecular dynamic simulations of abacavir (red) and acyclovir (blue) when complexed with HLA-B*57:01 protein, ligand, and peptide P3 (PDB: 3UPR). a RMSD fluctuation of HLA-B*57:01 protein with respect to ligand, b RMSD fluctuation of peptide P3 with respect to ligand, c ligand fluctuation inside the pocket