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.
Highlights
Self-assembly of complex molecular structures based on various amino acids (AAs) is one of the most important phenomena both in living nature and in nanomaterials development [1,2,3,4]
This agrees with previously obtained data: D-FF nanotubes have a denser and stronger deep packing than L-FF peptide nanotubes (PNTs) [25,28,29]; L-FF PNTs have larger cavity sizes, with looser and less uniform surface of the internal cavity compared to D-FF PNTs [28,30]
Here, we presented the calculation data using different methods, and we see that Recife Model 1 (RM1) gives the highest values of the dipole moments and polarization
Summary
Self-assembly of complex molecular structures based on various amino acids (AAs) is one of the most important phenomena both in living nature and in nanomaterials development [1,2,3,4]. It is known that the chirality of the initial molecules plays an important role in self-assembly processes [5,6,7]. The experimental detection of water molecules by X-ray diffraction methods is very difficult In this case, it is computer simulation methods that can help: they play an important role for a clearer identification of these water structures [37] and their study, establishing their structural and physical properties and their effect on the properties of PNT as a whole. Computer molecular modeling allows us to calculate, investigate, and predict the basic physical properties of these nanostructures based on any various AAs, with and without including water molecules
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