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. 2017 May 15;9:29. doi: 10.1186/s13321-017-0216-0

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© The Author(s) 2017

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. 4 — Comparison of results obtained using combined pool of charged and neutralized conformers. For other force field-solvent combinations, the corresponding plots for neutralized conformers and combined pool of conformers (neutralized and charged) can be found in Additional file 1