Simulation inputs, topologies, analysis scripts and endpoint data for "Metastability of the IsPETase catalytic triad in molecular dynamics simulations"

Reproducibility materials for the molecular-dynamics study of wild-type IsPETase and six Sac7d fusion constructs. The record contains simulation input files, system topologies, analysis scripts and replicate-level endpoint values used for the analyses reported in the manuscript. Large trajectory files are not included in this record and are available from the authors on request, consistent with the manuscript Data availability statement.