Conformational Dynamics and Catalytic Backups in a Hyper-Thermostable Engineered Archaeal Protein Tyrosine Phosphatase

The following files contain simulation parameters and analysis details for the engineered PTP based on the DNA shuffling of Archaea PTPs, ShufPTP, and a TkPTP, an archaeal PTP used for comparison. Particularly, the files include simulations set up for MD and EVB simulations, an analysis of P-loop and IPD-loop dynamics described in the manuscript, and representative frames of the simulations. For a detailed description of the files please consult the README.txt.