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

V. S. Bystrov*, S. A. Kopyl, P. Zelenovskiy, O. A. Zhulyabina, V. A. Tverdislov, F. Salehli, N. E. Ghermani, V. Ya Shur, A. L. Kholkin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

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 (α-helix, β-sheet). The results show that the optimized structures for L-PNT possess higher polarization in both conformations (0.023 C/m2–α, 0.04 C/m2–β) compared with D-PNT (0.016 C/m2–α, 0.014 C/m2–β). 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.

Original languageEnglish
Pages (from-to)168-177
Number of pages10
JournalFerroelectrics
Volume525
Issue number1
DOIs
Publication statusPublished - 12 Mar 2018

Bibliographical note

Publisher Copyright:
© 2018 Taylor & Francis Group, LLC.

Funding

The work was supported by RFBR (grant No. 15-01-04924) and by the joint project Portugal-Turkey TUBITAK/0006/2014 and #115F227. PZ thanks the grant of the President of the Russian Federation for young scientists (Contract 14.Y30.17.2294-MK) and the Government of the Russian Federation (Resolution 211, Contract 02.A03.21.0006) for the financial support.

FundersFunder number
Russian Foundation for Basic Research15-01-04924, 115F227, TUBITAK/0006/2014
Government Council on Grants, Russian Federation
Council on grants of the President of the Russian Federation

    Keywords

    • Amino acids
    • chirality
    • embedded water
    • ferroelectrics
    • molecular modeling
    • peptide nanotubes
    • piezoelectrics
    • piezoresponse force microscopy

    Fingerprint

    Dive into the research topics of 'Investigation of physical properties of diphenylalanine peptide nanotubes having different chiralities and embedded water molecules'. Together they form a unique fingerprint.

    Cite this