Investigation of physical properties of diphenylalanine peptide nanotubes having different chiralities and embedded water molecules

authors	Bystrov, VS; Kopyl, SA; Zelenovskiy, P; Zhulyabina, OA; Tverdislov, VA; Salehli, F; Ghermani, NE; Shur, VY; Kholkin, AL
nationality	International
journal	FERROELECTRICS
author keywords	Amino acids; peptide nanotubes; ferroelectrics; piezoelectrics; molecular modeling; piezoresponse force microscopy; chirality; embedded water
abstract	Molecular modeling of diphenylalanine peptide nanotubes (FF PNT) is performed using PM3 method in HyperChem. The study focuses on the polar properties of FF PNT structures having different chiralities (L, D) and conformations (alpha-helix, beta-sheet). The results show that the optimized structures for L-PNT possess higher polarization in both conformations (0.023 C/m(2) - alpha, 0.04 C/m(2) - beta) compared with D-PNT (0.016 C/m(2) - alpha, 0.014 C/m(2) - beta). The water structures inside PNT are investigated, too. The hexagonal ice/water structures used for these models are analyzed in respect to the XRD data recently obtained.
publisher	TAYLOR & FRANCIS LTD
issn	0015-0193
year published	2018
volume	525
issue	1
beginning page	168
ending page	177
digital object identifier (doi)	10.1080/00150193.2018.1432832
web of science category	Materials Science, Multidisciplinary; Physics, Condensed Matter
subject category	Materials Science; Physics
unique article identifier	WOS:000427943200021