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. 2016 Aug 29;31(1):119–132. doi: 10.1007/s10822-016-9948-6

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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. 3 — Schematic picture of the subdivision of the binding free energy into an artificial desolvation part ( $Δ G_{restr}$ ), which is independent of the ligand, and the part computed by funnel metadynamics ( $Δ G_{meta}$ )