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
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