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. 2025 Sep 8;129(37):9322–9332. doi: 10.1021/acs.jpcb.5c04023

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© 2025 The Authors. Published by American Chemical Society

This article is licensed under CC-BY 4.0

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Free energy landscape (FEL) of choline binding in CutC, calculated from molecular mechanics molecular dynamics (MM MD) simulations at 300 K. The FEL reveals two distinct choline conformations, PS and PR, within the active site (for clarity only the choline, Cys489 and Glu491 are shown). The landscape is constructed using two collective variables: the distance between the pro-S hydrogen of choline and the sulfur atom of Cys489, and the distance between the choline hydroxy proton and the OE2 atom of Glu491, capturing both the hydrogen abstraction and proton transfer steps.