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
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.
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
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journal impact factor (jcr 2016): 0.551
5 year journal impact factor (jcr 2016): 0.534
category normalized journal impact factor percentile (jcr 2016): 10.014
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