Replication Data for: Exploring the Selectivity of Cytochrome P450 for Enhanced Novel Anticancer Agent Synthesis

This dataset contains files essential for replicating molecular dynamics simulations of a CYP450 enzyme with its substrate. There are four distinct poses included in the dataset. For each pose, there is an Amber parameter file (.prmtop) and a starting coordinates file (.inpcrd). Additionally, a representative snapshot of the system after molecular dynamics simulations is provided for each pose in the form of a .rst7 file.