Data for manuscript: Functional Protein Dynamics in a Crystal

The data is provided as a part of the manuscript "Functional Protein Dynamics in a Crystal". This repository includes an archive with folders: md_data contains various simulation systems (crystal supercell, apo and ligand-bound solution) built from the crystal structure of the PDZ domain (PDB ID: 5E11) and carried out using three force fields: Amber ff14SB, CHARMM36m, Amber ff94. The details of the simulations are provided in the Methods and Supplementary methods sections of the manuscript. fig_data contains the data sets underlying Figures 1-5 of the manuscript's main text.