Investigation of physical properties of diphenylalanine peptide nanotubes having different chiralities and embedded water molecules


Molecular modeling of diphenylalanine peptide nanotubes (FF PNT) is performed using PM3 method in HyperChem. The study focuses on the polar properties of FF PNT structures having different chiralities (L, D) and conformations (alpha-helix, beta-sheet). The results show that the optimized structures for L-PNT possess higher polarization in both conformations (0.023 C/m(2) - alpha, 0.04 C/m(2) - beta) compared with D-PNT (0.016 C/m(2) - alpha, 0.014 C/m(2) - beta). The water structures inside PNT are investigated, too. The hexagonal ice/water structures used for these models are analyzed in respect to the XRD data recently obtained.


Materials Science; Physics


Bystrov, VS; Kopyl, SA; Zelenovskiy, P; Zhulyabina, OA; Tverdislov, VA; Salehli, F; Ghermani, NE; Shur, VY; Kholkin, AL

nossos autores


The work was supported by RFBR (grant No. 15-01-04924) and by the joint project Portugal-Turkey TUBITAK/0006/2014 and #115F227. PZ thanks the grant of the President of the Russian Federation for young scientists (Contract 14.Y30.17.2294-MK) and the Government of the Russian Federation (Resolution 211, Contract 02.A03.21.0006) for the financial support.

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