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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.
Files with detailed configuration parameters of simulations and calculations can be downloaded from here.