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

Russian Academy of Sciences
University of Aveiro
Ural Federal University
Lomonosov Moscow State University
Istanbul Technical University
Laboratoire Structures, Propriétés et Modélisation des Solides
Université Paris Sud

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
Externally published	Yes

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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@article{620e8c6d12e24e5c86ab26b2c7001c27,

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",

author = "Bystrov, \{V. S.\} and Kopyl, \{S. A.\} and P. Zelenovskiy and Zhulyabina, \{O. A.\} and Tverdislov, \{V. A.\} and F. Salehli and Ghermani, \{N. E.\} and Shur, \{V. Ya\} and Kholkin, \{A. L.\}",

note = "Publisher Copyright: {\textcopyright} 2018 Taylor \& Francis Group, LLC.",

year = "2018",

month = mar,

day = "12",

doi = "10.1080/00150193.2018.1432832",

language = "English",

volume = "525",

pages = "168--177",

journal = "Ferroelectrics",

issn = "0015-0193",

publisher = "Taylor and Francis Ltd.",

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TY - JOUR

T1 - Investigation of physical properties of diphenylalanine peptide nanotubes having different chiralities and embedded water molecules

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

Y1 - 2018/3/12

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

UR - https://www.scopus.com/pages/publications/85044067562

U2 - 10.1080/00150193.2018.1432832

DO - 10.1080/00150193.2018.1432832

M3 - Article

AN - SCOPUS:85044067562

SN - 0015-0193

VL - 525

SP - 168

EP - 177

JO - Ferroelectrics

JF - Ferroelectrics

IS - 1

ER -

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

Abstract

Keywords

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