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. 2017 Oct 5;7:12700. doi: 10.1038/s41598-017-12874-7

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© The Author(s) 2017

Open Access This 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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Time to reach the active state of β ₂-AR from an inactive state for different sampling methods. (a) Traditional long MD simulations, (b) random adaptive sampling, and (c) evolutionary couplings-guided adaptive sampling. Scaled trajectory length is the length of each trajectory in a specific sampling scheme in terms of the model lag time (τ) and number of trajectories is the total number of trajectories run for each specific scheme, given by the product of the number of parallel trajectories and the number of sampling rounds.