Modeling and physical properties of diphenylalanine peptide nanotubes containing water molecules
authors Bystrov, VS; Coutinho, J; Zhulyabina, OA; Kopyl, SA; Zelenovskiy, PS; Nuraeva, AS; Tverdislov, VA; Filippov, SV; Kholkin, AL; Shur, VY
nationality International
author keywords Diphenylalanine; peptide nanotubes; water molecules; molecular modeling; DFT; semi-empirical methods; self-assembly; polarization
abstract 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.
issn 0015-0193
isbn 1563-5112
year published 2021
volume 574
issue 1
beginning page 78
ending page 91
digital object identifier (doi) 10.1080/00150193.2021.1888051
web of science category 14
subject category Materials Science, Multidisciplinary; Physics, Condensed Matter
unique article identifier WOS:000645861700001
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