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|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.|
Zelenovskiy, P. S.
Nuraeva, A. S.
Filippov, S. V.
Zhulyabina, O. A.
Tverdislov, V. A.
|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.|
DENSITY FUNCTIONAL THEORY
|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|
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