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

doi:10.1080/00150193.2018.1432832

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

Faculty of Science and Letters

Research output: Contribution to journal › Article › peer-review

14 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 language	English
Pages (from-to)	168-177
Number of pages	10
Journal	Ferroelectrics
Volume	525
Issue number	1
DOIs	https://doi.org/10.1080/00150193.2018.1432832
Publication status	Published - 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.

Funders	Funder number
Russian Foundation for Basic Research	15-01-04924, 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

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10.1080/00150193.2018.1432832

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title = "Investigation of physical properties of diphenylalanine peptide nanotubes having different chiralities and embedded water molecules",

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.",

keywords = "Amino acids, chirality, embedded water, ferroelectrics, molecular modeling, peptide nanotubes, piezoelectrics, piezoresponse force microscopy",

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year = "2018",

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AU - Bystrov, V. S.

AU - Kopyl, S. A.

AU - Zelenovskiy, P.

AU - Zhulyabina, O. A.

AU - Tverdislov, V. A.

AU - Salehli, F.

AU - Ghermani, N. E.

AU - Shur, V. Ya

AU - Kholkin, A. L.

PY - 2018/3/12

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N2 - 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.

AB - 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.

KW - Amino acids

KW - chirality

KW - embedded water

KW - ferroelectrics

KW - molecular modeling

KW - peptide nanotubes

KW - piezoelectrics

KW - piezoresponse force microscopy

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SN - 0015-0193

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SP - 168

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JO - Ferroelectrics

JF - Ferroelectrics

IS - 1

ER -

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

Abstract

Bibliographical note

Funding

Keywords

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