MD simulation results for the paper "Structural basis of dynamic lipoyl domain mediated transacetylation in mammalian pyruvate dehydrogenase complex"

This dataset contains the processed molecular dynamics (MD) trajectories used in the paper. The filenames correspond one-to-one with the entries in the table “Systems used in the molecular dynamics simulations” in the paper. The processed trajectories are provided for inspection, analysis, and reproduction of the simulation results. The run.sh scripts included in files_for_md_run/ and mmgbsa_calculation/ can be used to rerun the corresponding MD simulations and MM/GBSA calculations, respectively.