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- Title
Structures and Properties of the Self-Assembling Diphenylalanine Peptide Nanotubes Containing Water Molecules: Modeling and Data Analysis.
- Authors
Bystrov, Vladimir; Coutinho, Jose; Zelenovskiy, Pavel; Nuraeva, Alla; Kopyl, Svitlana; Zhulyabina, Olga; Tverdislov, Vsevolod
- 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.
- Subjects
MOLECULAR models; NANOTUBES; DATA analysis; DATA modeling; DIPOLE moments
- Publication
Nanomaterials (2079-4991), 2020, Vol 10, Issue 10, p1999
- ISSN
2079-4991
- Publication type
Article
- DOI
10.3390/nano10101999