Structures and Properties of the Self-Assembling Diphenylalanine Peptide Nanotubes Containing Water Molecules: Modeling and Data Analysis

authors	Bystrov, V; Coutinho, J; Zelenovskiy, P; Nuraeva, A; Kopyl, S; Zhulyabina, O; Tverdislov, V
nationality	International
journal	NANOMATERIALS
author keywords	diphenylalanine; peptide nanotubes; self-assembly; water molecules; DFT; molecular modelling; semi-empirical methods; polarization; chirality
keywords	INITIO TOTAL-ENERGY; SEMIEMPIRICAL METHODS; AM1; 1ST-PRINCIPLES; OPTIMIZATION; PARAMETERS; RM1
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.
publisher	MDPI
isbn	2079-4991
year published	2020
volume	10
issue	10
digital object identifier (doi)	10.3390/nano10101999
web of science category	Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
subject category	Science & Technology - Other Topics; Materials Science
unique article identifier	WOS:000586133000001