Mechanism of rotenone binding to respiratory complex I depends on ligand flexibility
收藏Mendeley Data2024-05-17 更新2024-06-27 收录
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https://zenodo.org/records/7781922
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Snapshots from MD simulations (with umbrella sampling and metadynamics) of respiratory complex I. Only subunits ND1, NDUFS2 and NDUFS7 (with the membrane spanning N-terminus truncated) and rotenone are shown in binding mode (see Fig. 2 of main paper): 1) ROT1: configurations/rot1.pdb 2) pre-redox: configurations/rot1.5.pdb 3) ROT2: configurations/rot2.pdb Force-field and topology files in GROMACS format: 4) Bonded parameters: parameters/rotenoids_ffBonded.itp 5) Rotenone: parameters/rot.itp 6) Dehydrated derivative: parameters/dehyd_rot.itp
创建时间：
2023-06-28
