authors |
Bystrov, VS; Coutinho, J; Zelenovskiy, PS; Nuraeva, AS; Kopyl, S; Filippov, SV; Zhulyabina, OA; Tverdislov, VA |
nationality |
International |
journal |
JOURNAL OF MOLECULAR MODELING |
author keywords |
Diphenylalanine; Peptide nanotube; Water molecules; Molecular modeling; DFT; Semi-empirical methods; Self-assembly; Polarization; Chirality |
keywords |
INITIO TOTAL-ENERGY; SEMIEMPIRICAL METHODS; AM1; OPTIMIZATION; PARAMETERS; RM1 |
abstract |
DFT (VASP) and semi-empirical (HyperChem) calculations for the l- and d-chiral diphenylalanine (l-FF and d-FF) nanotube (PNT) structures, empty and filled with water/ice clusters, are presented and analyzed. The results obtained show that after optimization, the dipole moment and polarization of both chiral type l-FF and d-FF PNT and embedded water/ice cluster are enhanced; the water/ice cluster acquire the helix-like structure similar as l-FF and d-FF PNT. Ferroelectric properties of tubular water/ice helix-like-cluster obtained after optimization inside l-FF and d-FF PNT and total l-FF and d-FF PNT with embedded water/ice cluster are discussed. |
publisher |
SPRINGER |
issn |
1610-2940 |
isbn |
0948-5023 |
year published |
2020 |
volume |
26 |
issue |
11 |
digital object identifier (doi) |
10.1007/s00894-020-04564-5 |
web of science category |
Biochemistry & Molecular Biology; Biophysics; Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications |
subject category |
Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science |
unique article identifier |
WOS:000584485500001
|