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Molecular Dynamics Simulations of the Elusive Matrix‐open State of Mitochondrial ADP/ATP Carrier

We studied and compared in detail two published crystallographic structures of ADP/ATP carrier (AAC) protein in matrix open (m-state) and cytoplasmic open (c-state) state with and without cardiolipin (CDL) molecules embedded in the DOPC bilayer. We simulated and analyzed both states and obtained results show that both states are stable and water impermeable. In comparison with c-state, m-state is more occluded and has longer water impermeable area. Protein in both states, especially in the m- state, is more similar to crystallographic structure and less flexible in simulations when CDL molecules are present. This stabilization of m-state with CDL molecules sheds new light on AAC protein stability, representing a crucial factor for this structure which is significantly less stable compared with c- state.

ADT/ATP carrier ; MD simulation ; c-state ; m-state

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