Data for manuscript: Functional Protein Dynamics in a Crystal
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The data is provided as a part of the manuscript "<strong>Functional Protein Dynamics in a Crystal</strong>". This repository includes an archive with folders:<br> <br> <strong>md_data</strong> 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. <em>The details of the simulations are provided in the Methods and Supplementary methods sections of the manuscript. </em> <strong>fig_data</strong> contains the data sets underlying Figures 1-5 of the manuscript's main text.
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Zenodo创建时间：
2023-06-29
