authors |
Bystrov, VS; Coutinho, J; Zhulyabina, OA; Kopyl, SA; Zelenovskiy, PS; Nuraeva, AS; Tverdislov, VA; Filippov, SV; Kholkin, AL; Shur, VY |
nationality |
International |
journal |
FERROELECTRICS |
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. |
publisher |
TAYLOR & FRANCIS LTD |
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
|