All-atom molecular dynamics simulations of incomplete ATP synthase rotor rings with unusually high stoichiometry predicted by the AlphaFold2-based method

<p>The trajectories of all-atom MD simulations of <span>AlphaFold2 4, 11, 16 or 18-mer structures of the subunit <em>c</em> from<br></span><span><em>Candidatus Kryptonium thompsoni</em></span><span> (CKt_Nmer_lipid_mix_CHM36m_303K_500ns) and <br></span><span><em>Thalassoglobus polymorphus </em>(Tp_Nmer_lipid_mix_CHM36m_303K_500ns), and <br>AlphaFold2 11-mer structure of the subunit <em>c</em> from <em>Spinacia oleracea</em> (So_11mer-c20_POPC_CHM36m_303K_300ns) </span><span>in a lipid bilayer.</span></p> <p><span>Simulations have been performed using the CHARMM36m force field, running with the GROMACS 2022 package.</span></p>