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- W4200427249 abstract "Fluoride channels (Fluc) export toxic F - from the cytoplasm. Crystallography and mutagenesis have identified several conserved residues crucial for fluoride transport, but the transport mechanism at the molecular level has remained elusive. Herein we have applied constant-pH molecular dynamics and free energy sampling methods to investigate fluoride transfer through a Fluc protein from Escherichia coli. We find that fluoride is facile to transfer in its charged form, i.e., F - , by traversing through a non-bonded network. The extraordinary F - selectivity is gained by the hydrogen-bonding capability of the central binding site and the Coulombic filter at the channel entrance. The F - transfer rate calculated using an electronically polarizable force field is significantly more accurate compared to the experimental value than that calculated using a more standard additive force field, suggesting an essential role for electronic polarization in the F - - Fluc interactions." @default.
- W4200427249 created "2021-12-31" @default.
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- W4200427249 date "2021-12-10" @default.
- W4200427249 modified "2023-10-15" @default.
- W4200427249 title "Ion Transport, Selectivity, and Electronic Polarization in Fluoride Channels" @default.
- W4200427249 doi "https://doi.org/10.1101/2021.12.08.471811" @default.
- W4200427249 hasPublicationYear "2021" @default.
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