Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101392
Title: Structures and properties of the self-assembling diphenylalanine peptide nanotubes containing water molecules: Modeling and data analysis
Authors: Bystrov, V.
Coutinho, J.
Zelenovskiy, P.
Nuraeva, A.
Kopyl, S.
Zhulyabina, O.
Tverdislov, V.
Issue Date: 2020
Publisher: MDPI AG
Citation: Structures and properties of the self-assembling diphenylalanine peptide nanotubes containing water molecules: Modeling and data analysis / V. Bystrov, J. Coutinho, P. Zelenovskiy, et al. — DOI 10.3390/nano10101999 // Nanomaterials. — 2020. — Vol. 10. — Iss. 10. — P. 1-21. — 1999.
Abstract: The structures and properties of the diphenylalanine (FF) peptide nanotubes (PNTs), both L-chiral and D-chiral (L-FF and D-FF) and empty and filled with water/ice clusters, are presented and analyzed. DFT (VASP) and semi-empirical calculations (HyperChem) to study these structural and physical properties of PNTs (including ferroelectric) were used. The results obtained show that after optimization the dipole moment and polarization of both chiral type L-FF and D-FF PNT and embedded water/ice cluster are enhanced; the water/ice cluster acquire the helix-like structure similar as L-FF and D-FF PNT. Ferroelectric properties of tubular water/ice helix-like cluster, obtained after optimization inside L-FF and D-FF PNT, as well of the total L-FF and D-FF PNT with embedded water/ice cluster, are discussed. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.
Keywords: CHIRALITY
DFT
DIPHENYLALANINE
MOLECULAR MODELLING
PEPTIDE NANOTUBES
POLARIZATION
SELF-ASSEMBLY
SEMI-EMPIRICAL METHODS
WATER MOLECULES
URI: http://hdl.handle.net/10995/101392
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85092508735
PURE ID: 14155930
42eaa6a0-2b0d-48ac-af2f-33a7feff0c2d
ISSN: 20794991
DOI: 10.3390/nano10101999
metadata.dc.description.sponsorship: This work was partially supported by the Fundacão para a Ciência e a Tecnologia (FCT, Portugal) through project UID/CTM/50025/2013 and UIDB/50011/2020 & UIDP/50011/2020. P.Z. and S.K. are grateful to the FCT (Portugal) through the project “BioPiezo,” PTDC/CTM–CTM/31679/2017 (CENTRO-01-0145-FEDER-031679). The theoretical and computational parts of the study was completed within the framework of the non-commercial Agreement on scientific and technical cooperation between Institute of Mathematical Problems of Biology (IMPB) of KIAM RAS and Department of Physics and I3N institution of the University of Aveiro, Portugal. Part of this work was funded by national funds (OE), through FCT (Portugal), in the scope of the framework contract foreseen in the numbers 4, 5, and 6 of the article 23, of the Decree-Law 57/2016, of August 29, changed by Law 57/2017, of July 19.
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