Computational details for the publication: "Conformational modulation of a mobile loop controls catalysis in the (βα)8-barrel enzyme of histidine biosynthesis HisF"

The following files contain simulation parameters and analysis details for the WT HisF system as well as its mutants F23A, F38A, and G20P, as described in the associated manuscript:

"Conformational modulation of a mobile loop controls catalysis in the (βα)8-barrel enzyme of histidine biosynthesis HisF"

The files include the necessary input files to reproduce computational results and analysis. The analysis includes loop mobility, RMSD, RMSF, and distance RMSD from open state contacts described in the manuscript. For a detailed description of the files please consult the README.txt.