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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. 6 — Two dimensional free energy surface (with the arbitrary zero level aligned with the unbound state and with the color scale in kcal/mol, with yellow representing larger values than 5 kcal/mol, including unsampled regions) for the GAFF-parameterized OAMe–G2 complex (left) and OAMe–G4 complex (right). For consistency with the reported results, the FES is averaged over the last 20 ns of the simulation. The results for the remaining complexes are qualitatively similar to the left picture, and the results for the two force fields are similar. The funnel restraint, acting outside the host on another coordinate, does not influence the qualitative features of these free-energy surfaces (any resemblance of a funnel is incidental)