Replication Data for: Understanding Substrate Binding and Reactivity of Stearoyl-CoA Desaturase (SCD1) through Classical and Multiscale Molecular Dynamics Simulations

This dataset forms the foundation of the publication associated with it, providing all necessary files to replicate and validate the research. It includes Amber parameter files (.parm7) and coordinate files (.rst7) required for running classical molecular dynamics (MD) simulations of stearoyl-CoA desaturase (SCD1) in complex with its substrate. Additionally, it contains coordinate files (.xyz) and Gaussian16 output files (.log) for all relevant cluster model species referenced in the study. The dataset also provides an Amber trajectory file (.crd), containing the initial frames from each umbrella sampling window.