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dc.contributor.authorBystrov, V. S.en
dc.contributor.authorCoutinho, J.en
dc.contributor.authorZelenovskiy, P. S.en
dc.contributor.authorNuraeva, A. S.en
dc.contributor.authorKopyl, S.en
dc.contributor.authorFilippov, S. V.en
dc.contributor.authorZhulyabina, O. A.en
dc.contributor.authorTverdislov, V. A.en
dc.date.accessioned2021-08-31T15:04:45Z-
dc.date.available2021-08-31T15:04:45Z-
dc.date.issued2020-
dc.identifier.citationMolecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules / V. S. Bystrov, J. Coutinho, P. S. Zelenovskiy, et al. — DOI 10.1007/s00894-020-04564-5 // Journal of Molecular Modeling. — 2020. — Vol. 26. — Iss. 11. — 326.en
dc.identifier.issn16102940-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Bronze3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85094921435&doi=10.1007%2fs00894-020-04564-5&partnerID=40&md5=1ad582d42b00e62e34ee04e16029fd3e
dc.identifier.urihttp://elar.urfu.ru/handle/10995/102685-
dc.description.abstractDFT (VASP) and semi-empirical (HyperChem) calculations for the l- and d-chiral diphenylalanine (l-FF and d-FF) nanotube (PNT) structures, empty and filled with water/ice clusters, are presented and analyzed. 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 and total l-FF and d-FF PNT with embedded water/ice cluster are discussed. © 2020, Springer-Verlag GmbH Germany, part of Springer Nature.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 computational parts of the study was completed within the framework of the non-commercial Agreement on scientific-technical cooperation between Institute of Mathematical Problems of Biology (IMPB) of the Keldysh Institute of Applied Mathematics RAS (KIAM RAS) and Department of Physics and I3N Institution of the University of Aveiro, Portugal.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherSpringer Science and Business Media Deutschland GmbHen
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourceJ. Mol. Model.2
dc.sourceJournal of Molecular Modelingen
dc.subjectCHIRALITYen
dc.subjectDFTen
dc.subjectDIPHENYLALANINEen
dc.subjectMOLECULAR MODELINGen
dc.subjectPEPTIDE NANOTUBEen
dc.subjectPOLARIZATIONen
dc.subjectSELF-ASSEMBLYen
dc.subjectSEMI-EMPIRICAL METHODSen
dc.subjectWATER MOLECULESen
dc.subjectDIPHENYLALANINEen
dc.subjectPEPTIDE NANOTUBEen
dc.subjectUNCLASSIFIED DRUGen
dc.subjectWATERen
dc.subjectARTICLEen
dc.subjectCALCULATIONen
dc.subjectCHEMICAL STRUCTUREen
dc.subjectCHIRALITYen
dc.subjectCRYSTAL STRUCTUREen
dc.subjectDENSITY FUNCTIONAL THEORYen
dc.subjectDIPOLEen
dc.subjectHYDROGEN BONDen
dc.subjectIMPEDANCE SPECTROSCOPYen
dc.subjectMOLECULAR MODELen
dc.subjectPOLARIZATIONen
dc.subjectPRIORITY JOURNALen
dc.subjectQUANTUM CHEMISTRYen
dc.subjectQUANTUM MECHANICSen
dc.subjectTEMPERATUREen
dc.titleMolecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water moleculesen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/publishedVersionen
dc.identifier.doi10.1007/s00894-020-04564-5-
dc.identifier.scopus85094921435-
local.contributor.employeeBystrov, V.S., Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, Pushchino, Moscow region 142290, Russian Federation
local.contributor.employeeCoutinho, J., Department of Physics & I3N, University of Aveiro, Campus Santiago, Aveiro, 3810-193, Portugal
local.contributor.employeeZelenovskiy, P.S., 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.S., 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.employeeFilippov, S.V., Institute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, Pushchino, Moscow region 142290, Russian Federation
local.contributor.employeeZhulyabina, O.A., Faculty of Physics, Lomonosov Moscow State University, Moscow, 119991, Russian Federation
local.contributor.employeeTverdislov, V.A., Faculty of Physics, Lomonosov Moscow State University, Moscow, 119991, Russian Federation
local.issue11-
local.volume26-
dc.identifier.wos000584485500001-
local.contributor.departmentInstitute of Mathematical Problems of Biology, Keldysh Institute of Applied Mathematics, RAS, Pushchino, Moscow region 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.pure5df0ca97-de44-49c8-9a2d-32acd286f751uuid
local.identifier.pure20133226-
local.description.order326-
local.identifier.eid2-s2.0-85094921435-
local.identifier.wosWOS:000584485500001-
local.identifier.pmid33140163-
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