Moscow, Moscow, Russian Federation
Moscow, Moscow, Russian Federation
Pushchino, Moscow, Russian Federation
The article presents calculations of dipole, polar and photoelectronic properties, as well as energy electronic levels of nanostructures based on diphenylalanine, diisoleucine and dileucine by AM1, PM3, RM1 methods of HyperChem software. The calculations performed in this article are necessary for the further use of peptide nanotubes for the detection of ozone holes, drug delivery or the creation of molecular machines. The work reveals that the electronic and optical properties of isoleucine and leucine-based nanotubes correspond to the properties of diphenylalanine nanotubes, which indicates the possibility of using dileucine and diisoleucine nanotubes on a par with diphenylalanine nanotubes. The spiral models created in the course of work are closer to real structures than ring models. We have identified the dependence of the polarization and energy of the HOMO-LUMO gap on the electric field strength.
amino acids, dipeptides, peptide nanotube, molecular modeling, semi-empirical methods
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