Supporting Data for 'Three Key Regions in Hemagglutinin Determine Binding Selectivity and Strength: Insights into Antiviral Drug 'Design

This dataset contains molecular structures, simulation inputs/outputs, and analysis scripts for 23 hemagglutinin (HA) complexes, including H1, H3, H5, H7, H17, and H18, with α-2,6 and α-2,3-linked sialosides, as well as N-cyclohexyltaurine (NCT) and its designed derivatives. The data support the hypothesis that stable HA–ligand binding requires interactions with at least two of three key regions in the receptor binding domain: loop-130, helix-190, and loop-220. It includes molecular dynamics simulations and energy calculations validating binding preferences across HA variants, and demonstrates applications in antiviral drug design. All files are organized for reproducibility and further exploration of HA–ligand interactions.