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. 2016 Sep 6;31(1):87–106. doi: 10.1007/s10822-016-9957-5

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© The Author(s) 2016

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.

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Fig. 9 — Comparison of the Boltzmann-averaged binding free energies from the MD snapshots and experiments [84]. The line shows the experimental affinity plus 52 kJ/mol (the average difference between the calculated and experimental affinities)