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. 2021 May 4;9:650651. doi: 10.3389/fchem.2021.650651

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Copyright © 2021 Wu, Hénin, Baciou, Baaden, Cailliez and de la Lande.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Evolution of the vertical energy gap ΔE (E_f−E_i) along MD simulations with O₂ (A) and without O₂ (B). Each line section represents 80ns of MD simulation. The first three sections correspond to parts of the 300ns-long simulation (Set 1–3) while the two last sections come from the two independent 100ns-long replica simulations (Set 4 and 5). Energy gaps computed based on simulations in the initial (resp. final) redox state are shown in red (resp.green). Data shown correspond to running averages of ΔE for clarity. Horizontal lines are guides to the eye.