Ab initio fragment molecular orbital (FMO) analysis of the structure of the phosphoinositide-binding peptide from gelsolin

Fragment molecular orbital calculation has been performed to elucidate the structure of the polyphosphoinositide-binding peptide 1SOL: KHVVPNEVVVQRLFQVKGRR, derived from gelsolin, which controls cytoskeletal organization. This analysis found that important intramolecular interactions between the residues form a secondary structure of 1SOL. The early part of the α-helical region, Val-8 to Arg-12, has higher interaction energies than other regions.