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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. 5 — Time evolution of the free energy estimate ( $Δ G_{meta}$ ; in kcal/mol) during the WT–FM simulations for both OAH and OAMe host–guest systems using the GAFF force field (upper row) and the OPLS force field (lower row). After a transient time (less than 30 ns), each curve, except for the problematic OAMe–G4 complex, shows an oscillating behavior with a rather short period (less than 20 ns)