resumo
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.
palavras-chave
INITIO TOTAL-ENERGY; SEMIEMPIRICAL METHODS; AM1; 1ST-PRINCIPLES; OPTIMIZATION; PARAMETERS; RM1
categoria
Science & Technology - Other Topics; Materials Science
autores
Bystrov, V; Coutinho, J; Zelenovskiy, P; Nuraeva, A; Kopyl, S; Zhulyabina, O; Tverdislov, V
nossos autores
Pavel Zelenovskii
Investigador
Svitlana Kopyl
Investigador
Vladimir Bystrov
Bolseiro de pós-DoutoramentoGrupos
G2 - Materiais Fotónicos, Eletrónicos e Magnéticos
G3 - Materiais Eletroquímicos, Interfaces e Revestimentos
agradecimentos
This work was partially supported by the Fundacao para a Ciencia 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.