Molecular dynamics simulation data for S100A8-O₃ and MARCO-O₃ complexes in ozone-induced coronary artery disease study

This dataset contains the molecular dynamics simulation trajectory files (.gro) for the S100A8–O₃ and MARCO–O₃ complexes, generated using GROMACS 2021.1 over 100 ns production runs. Data support the findings reported in the manuscript "S100A8 and MARCO as Key Mediators of Ozone-Induced Coronary Artery Disease: A Network Toxicology and Molecular Dynamics Study."