Uncovering the Mechanism of the Proton-Coupled Fluoride Transport in the CLCF Antiporter

Input and structure files for the All Atom Molecular Dynamics simulations and Umbrella Sampling simulations performed to determine the transport mechanism of the CLCF F-/H+ antiporter protein.

The tar file contains two directories:

1. AA-MD: 4 sets of prmtop and inpcrd files representing each combination of protonation states for Gluext and Gluint. Also contains the input files used to run the simulations in Amber20

2. Umbrella Sampling: Similar to AA-MD, there are 4 sets of files for the differing protonation states, but each set contains 47 separate prmtop and inpcrd files, one for each window used in the umbrella sampling simulations. Also contains the input files used to run the simulations in Amber20