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. 2020 Jul 12;34(10):1063–1077. doi: 10.1007/s10822-020-00329-7

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© The Author(s) 2020

Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 7 — Average enrichment plot obtained after applying Flexi-pharma over the four benchmark systems using MD simulations of different length: 10, 5 and 1 ns. For each individual MD trajectory, 100 equidistant frames were selected. Bootstrapping was used to calculate average EPs for 6 replicas starting from two crystal structures of each system. The Flexi-pharma protocol was applied using a grid-percentage threshold value of 0.7%. The x-axis is in logarithmic scale