Pushchino, Moscow, Russian Federation
The paper presents and analyzes the results of semi-empirical calculations (HyperChem) for diphenylalanine nanotubes (PNT) of different chiralities (L-FF and D-FF), empty and filled with water/ice clusters, previously optimized by DFT (VASP) methods. The results obtained show that, after optimization, the dipole moment and polarization of both L-FF and D-FF PNT types and embedded water/ice clusters are enhanced; water/ice clusters acquire a helix-like structure similar to L-FF and D-FF PNT. Ferroelectric properties of tubular helix-like water/ice clusters obtained after optimization within PNT L-FF and D-FF, as well as PNT L-FF and D-FF per se with embedded water/ice clusters are discussed.
diphenylalanine, peptide nanotube, water molecules, molecular modeling, semi-empirical methods, self-assembly, polarization, chirality
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