Modeling And Physical Properties Of Diphenylalanine Peptide Nanotubes Containing Water Molecules
FERROELECTRICS(2021)
摘要
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.
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关键词
Diphenylalanine, peptide nanotubes, water molecules, molecular modeling, DFT, semi-empirical methods, self-assembly, polarization
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