Mechanism of rotenone binding to respiratory complex I depends on ligand flexibility
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Snapshots from MD simulations (with umbrella sampling and metadynamics) of<br> respiratory complex I. Only subunits ND1, NDUFS2 and NDUFS7 (with the membrane spanning N-terminus<br> truncated) and rotenone are shown in binding mode (see Fig. 2 of main paper): 1) ROT1: configurations/rot1.pdb<br> 2) pre-redox: configurations/rot1.5.pdb<br> 3) ROT2: configurations/rot2.pdb Force-field and topology files in GROMACS format: 4) Bonded parameters: parameters/rotenoids_ffBonded.itp<br> 5) Rotenone: parameters/rot.itp<br> 6) Dehydrated derivative: parameters/dehyd_rot.itp
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Zenodo创建时间：
2023-03-29
