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Updated: Dec 6, 2025
Formation of Ordered Biomolecular Structures by the Self-assembly of Short Peptides
Published on: November 21, 2013
Structures and Properties of the Self-Assembling Diphenylalanine Peptide Nanotubes Containing Water Molecules:
Vladimir Bystrov1, Jose Coutinho2, Pavel Zelenovskiy3,4
1Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, Pushchino, Moscow 142290, Russia.
Abstract:
The structures and properties of the diphenylalanine (FF) peptide nanotubes (PNTs), both L-chiral and D-chiral (L-FF and D-FF) and empty and filled with water/ice clusters, are presented and analyzed. DFT (VASP) and semi-empirical calculations (HyperChem) to study these structural and physical properties of PNTs (including ferroelectric) were used. The results obtained show that after optimization the dipole moment and polarization of both chiral type L-FF and D-FF PNT and embedded water/ice cluster are enhanced; the water/ice cluster acquire the helix-like structure similar as L-FF and D-FF PNT. Ferroelectric properties of tubular water/ice helix-like cluster, obtained after optimization inside L-FF and D-FF PNT, as well of the total L-FF and D-FF PNT with embedded water/ice cluster, are discussed.
