Modeling And Physical Properties Of Diphenylalanine Peptide Nanotubes Containing Water Molecules

DFT (VASP) and semi-empirical (HyperChem) calculations for the D-chiral diphenylalanine (D-FF) peptide nanotube (PNT) structures, empty and filled with water/ice clusters, are presented and analyzed. The obtained results show that after the optimization the dipole moment and polarization of both D-FF PNT and embedded water/ice cluster are enhanced; the water/ice cluster acquires a helix-like structure similar to that of D-FF PNT. Possible ferroelectric properties of the tubular water/ice helix-like cluster inside the D-FF PNT are discussed.