Molecular docking and molecular dynamics simulations raw data and results for target plasma proteins with their respective drug candidates in systemic lupus erythematosus macrophages activation

Molecular docking raw data and results of plasma proteins NLRP1, ATG4B, and PDCD4 with their respective drug candidates, including initial and final structures of the ligand-protein complexes in PDB format. Molecular dynamics simulations raw data and results of plasma proteins NLRP1 and ATG4B with their respective drug candidates, including all the relevant structure, topology, and trajectory files used in simulations.