Large scale molecular dynamics simulations reveal mitochondrial membrane bending by respiratory supercomplex

Structural biology experiments revealed a highly curved architecture of a mitochondrial supercomplex. But how this shapes the inner mitochondrial membrane, was investigated with the state-of-the-art coarse-grained (CG) molecular dynamics (MD) simulations

Key results:

• Simulations show mitochondrial supercomplex induce highly curved membrane topology
• Flat membrane wraps around the curved supercomplex in a ”self-assembly” fashion
• Lipid molecules diffuse into the empty pockets, thereby stabilizing the protein architecture
• Bending of mitochondrial membrane by a curved supercomplex suggests novel bioenergetic functionality

Computational resources:

• Size of MD simulation systems: 2-4 million beads

• Simulation time: 75 µs
• Computing resources: Mahti (1.5 million BUs)
• Storage resources: Allas (0.7 TBs)
• Time period for conducting simulations: Several months including testing (with each simulation ca. two weeks run time)