MD snapshots: Potassium channel blocker crafted by ɑ-hairpinin scaffold engineering

Snapshots of molecular dynamics (MD) simulations of 25 complexes of Kv1.3 channel with a series of Tk-hefu peptide analogues (25 different peptides). Each system include solvated lipid bilayer, the channel and the peptide at 0 (before MD) and 110 ns (after MD). Files are in *.gro format. Additionally, this data set includes two excel tables (*.xlsx) with analysis of intermolecular contacts between the channel and the peptides for all systems in dynamics. These are the same supplementary tables that are uploaded as Supplementary information to <em>Frontiers in chemistry</em> website.