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Leu JI-J, Dumont P, Hafey M, Murphy ME, George DL (2004) Mitochondrial p53 activates Bak and causes disruption of a BakMcl1 complex

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Implications for protein architecture, substrate recognition and catalytic function

The ensemble docking process utilized 50 active site conformations obtained from 50 ns MD simulations as input, along with all compounds from families (key clusters)