Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102685
Title: Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules
Authors: Bystrov, V. S.
Coutinho, J.
Zelenovskiy, P. S.
Nuraeva, A. S.
Kopyl, S.
Filippov, S. V.
Zhulyabina, O. A.
Tverdislov, V. A.
Issue Date: 2020
Publisher: Springer Science and Business Media Deutschland GmbH
Citation: Molecular 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.
Abstract: DFT (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.
Keywords: CHIRALITY
DFT
DIPHENYLALANINE
MOLECULAR MODELING
PEPTIDE NANOTUBE
POLARIZATION
SELF-ASSEMBLY
SEMI-EMPIRICAL METHODS
WATER MOLECULES
DIPHENYLALANINE
PEPTIDE NANOTUBE
UNCLASSIFIED DRUG
WATER
ARTICLE
CALCULATION
CHEMICAL STRUCTURE
CHIRALITY
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL THEORY
DIPOLE
HYDROGEN BOND
IMPEDANCE SPECTROSCOPY
MOLECULAR MODEL
POLARIZATION
PRIORITY JOURNAL
QUANTUM CHEMISTRY
QUANTUM MECHANICS
TEMPERATURE
URI: http://hdl.handle.net/10995/102685
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85094921435
PURE ID: 20133226
5df0ca97-de44-49c8-9a2d-32acd286f751
ISSN: 16102940
DOI: 10.1007/s00894-020-04564-5
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 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.
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

Files in This Item:
File Description SizeFormat 
2-s2.0-85094921435.pdf12,94 MBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.