Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules

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. © 2020, Springer-Verlag GmbH Germany, part of Springer Nature.