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. 2019 Mar 4;151(3):381–394. doi: 10.1085/jgp.201812111

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© 2019 Leone et al.

This article is available under a Creative Commons License (Attribution 4.0 International, as described at https://creativecommons.org/licenses/by/4.0/).

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Figure 4. — The EBMetaD bias does not change the overall conformation of the protein. (A–D) Structural similarity (in RMSD) of each simulated ensemble with respect to the two extreme conformations of BetP. EBMetaD simulation trajectories initiated with either outward-facing (A and B) or inward-facing (C and D) conformation in the presence of two sodium (A and C) or two sodium and betaine (B and D) are compared with either the initial structure (blue) or with the structure of the opposite state (orange).