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. 2022 Feb 7;12:2024. doi: 10.1038/s41598-022-05875-8

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© The Author(s) 2022

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 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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Examination of each run against one-way trip description. (a) D versus Time plot of a one-way trip run in which the sampling initially stays around r₀ (lower-level dotted red line), and then goes up passing through r_b (higher-level dotted red line) without returning back to the level around r₀. (b) D versus Time plot of a multi-trip run in which the sampling goes up passing through r_b and then returns back to the original level around r₀. (c) D versus Time plot of a run where D goes toward opposite direction of dissociation signaling invasions, conformational changes or other movements unrelated to the dissociation. (d) Average FES (orange curve) and the primitive FES (blue curve) corresponding to the run in panel (c). The primitive FES of this run invades the “inner” region, left to the left wall of the primary minimum of the average FES. (e) D versus Time plot of a run that stays in the bound state because the simulation time is not long enough. (f) D versus Time plot after the run in panel e is extended to longer simulation time, showing a one-way trip behavior.