Data for "Directional information flow as a tool for analyzing protein allostery"

This repository contains MD simulation trajectories used to compute a transfer-entropy (TE) weighted network for the following proteins: checkpoint kinase 1 (Chk1), TEM-1 β-lactamase (TEM), and cyclin dependent kinase 2 (CDK2). Trajectories included here were stripped of waters and ions. A PSF, PDB, and DCD were included for each protein. Additionally, single-residue perturbation trajectories are included for Chk1 and TEM. (Note: TEM trajectories need to be aligned before downstream analysis.) In each perturbation trajectory, the file name includes the residue perturbed and the site to which that residue belongs (allo or ortho). Contact maps (contact.dat) files were included for each protein (computed from dynetan), which indicate which pairs of residues are in contact during the trajectory. Final TE graphs were included for each protein computed at different time lags, which are indicated in the file name.