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Farkas et al. Discovering the chloride pathway in the CFTR channel. The recently published, phosphorylated cryo-EM structures of full-length human and zebrafish CFTR do not show an open pathway for chloride. Therefore, we generated a conformational ensemble of the protein using molecular dynamics simulations with the zCFTR structure (PDBID: 5W81), identified open conformations by channel detecting algorithms, and employed metadynamics simulations and network analysis to describe the mechanism of function. |