Spontaneous substrate binding to mitochondrial ATP/ADP carrier (AAC) captured in full atomic detail. This study represents the first simulation in which ligand binding to a macromolecule has been described with unbiased molecular dynamics simulation.

The video presents the results of 0.1 microsecond MD simulation.



Reference: Yi Wang and Emad Tajkhorshid (2008) Electrostatic funneling of substrate in mitochondrial inner membrane carriers. PNAS, in press.