Modeling and physical properties of diphenylalanine peptide nanotubes containing water molecules


DFT (VASP) and semi-empirical (HyperChem) calculations for the D-chiral diphenylalanine (D-FF) peptide nanotube (PNT) structures, empty and filled with water/ice clusters, are presented and analyzed. The obtained results show that after the optimization the dipole moment and polarization of both D-FF PNT and embedded water/ice cluster are enhanced; the water/ice cluster acquires a helix-like structure similar to that of D-FF PNT. Possible ferroelectric properties of the tubular water/ice helix-like cluster inside the D-FF PNT are discussed.

subject category

Materials Science, Multidisciplinary; Physics, Condensed Matter


Bystrov, VS; Coutinho, J; Zhulyabina, OA; Kopyl, SA; Zelenovskiy, PS; Nuraeva, AS; Tverdislov, VA; Filippov, SV; Kholkin, AL; Shur, VY

our authors


This work was supported by the Russian Foundation for Basic Research (No. 19-01-00519-a and No. 18-07-00354-a (S.V. Filippov)) and by the Government of the Russian Federation (Act 211, Agreement 02.A03.21.0006). P.Z, S.K., and A.K. are grateful to the Fundacao para a Ciencia e a Tecnologia (FCT, Portugal) through the project BioPiezo - PTDC/CTM-CTM/31679/2017 (CENTRO-01-0145-FEDER-031679). The theoretical part of the study was completed as a part of the state assignment of the Ministry education and science of the Russian Federation No. 00172019-0009 and No. 01201373458 (Keldysh Institute of Applied mathematics RAS).

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