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dc.contributor.authorBystrov, V.en
dc.contributor.authorCoutinho, J.en
dc.contributor.authorZelenovskiy, P.en
dc.contributor.authorNuraeva, A.en
dc.contributor.authorKopyl, S.en
dc.contributor.authorZhulyabina, O.en
dc.contributor.authorTverdislov, V.en
dc.date.accessioned2021-08-31T14:56:55Z-
dc.date.available2021-08-31T14:56:55Z-
dc.date.issued2020-
dc.identifier.citationStructures 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.en
dc.identifier.issn20794991-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Gold, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85092508735&doi=10.3390%2fnano10101999&partnerID=40&md5=dfac501ef0affc3841fa12bdb4d9c928
dc.identifier.otherhttps://www.mdpi.com/2079-4991/10/10/1999/pdfm
dc.identifier.urihttp://elar.urfu.ru/handle/10995/101392-
dc.description.abstractThe 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.en
dc.description.sponsorshipThis 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.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherMDPI AGen
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourceNanomaterials2
dc.sourceNanomaterialsen
dc.subjectCHIRALITYen
dc.subjectDFTen
dc.subjectDIPHENYLALANINEen
dc.subjectMOLECULAR MODELLINGen
dc.subjectPEPTIDE NANOTUBESen
dc.subjectPOLARIZATIONen
dc.subjectSELF-ASSEMBLYen
dc.subjectSEMI-EMPIRICAL METHODSen
dc.subjectWATER MOLECULESen
dc.titleStructures and properties of the self-assembling diphenylalanine peptide nanotubes containing water molecules: Modeling and data analysisen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.3390/nano10101999-
dc.identifier.scopus85092508735-
local.contributor.employeeBystrov, V., Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, Pushchino, Moscow, 142290, Russian Federation
local.contributor.employeeCoutinho, J., Department of Physics & I3N, University of Aveiro, Campus Santiago, Aveiro, 3810-193, Portugal
local.contributor.employeeZelenovskiy, P., School of Natural Sciences and Mathematics, Ural Federal University, Ekaterinburg, 620000, Russian Federation, Department of Chemistry & CICECO, Aveiro Institute of Materials, University of Aveiro, Aveiro, 3810-193, Portugal
local.contributor.employeeNuraeva, A., School of Natural Sciences and Mathematics, Ural Federal University, Ekaterinburg, 620000, Russian Federation
local.contributor.employeeKopyl, S., Department of Physics & CICECO, Aveiro Institute of Materials, University of Aveiro, Aveiro, 3810-193, Portugal
local.contributor.employeeZhulyabina, O., Faculty of Physics, Lomonosov Moscow State University, Moscow, 119991, Russian Federation
local.contributor.employeeTverdislov, V., Faculty of Physics, Lomonosov Moscow State University, Moscow, 119991, Russian Federation
local.description.firstpage1-
local.description.lastpage21-
local.issue10-
local.volume10-
dc.identifier.wos000586133000001-
local.contributor.departmentInstitute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, Pushchino, Moscow, 142290, Russian Federation
local.contributor.departmentDepartment of Physics & I3N, University of Aveiro, Campus Santiago, Aveiro, 3810-193, Portugal
local.contributor.departmentSchool of Natural Sciences and Mathematics, Ural Federal University, Ekaterinburg, 620000, Russian Federation
local.contributor.departmentDepartment of Chemistry & CICECO, Aveiro Institute of Materials, University of Aveiro, Aveiro, 3810-193, Portugal
local.contributor.departmentDepartment of Physics & CICECO, Aveiro Institute of Materials, University of Aveiro, Aveiro, 3810-193, Portugal
local.contributor.departmentFaculty of Physics, Lomonosov Moscow State University, Moscow, 119991, Russian Federation
local.identifier.pure42eaa6a0-2b0d-48ac-af2f-33a7feff0c2duuid
local.identifier.pure14155930-
local.description.order1999-
local.identifier.eid2-s2.0-85092508735-
local.identifier.wosWOS:000586133000001-
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