Computational data for the interaction between daphnetin and porcine pancreatic α-amylase

This dataset contains computational data associated with the manuscript entitled “Binding-driven conformational modulation of porcine pancreatic α-amylase by daphnetin: Multispectroscopic and computational insights into enzyme inhibition”. The dataset includes molecular docking files, molecular dynamics simulation files, trajectory analysis data, and MM/PBSA binding free energy data for the porcine pancreatic α-amylase–daphnetin complex.