Dynamics of glycine, diphenylalanine, and tryptophan oligomers: computer simulation in an IR electric field with different forms and polarization

Molecular dynamics computer simulation of intramolecular amino acids and oligomers of glycine, diphenylalanine, and tryptophan vibrations in an electric field with planar and rotational polarization at THz - IR frequency range is implemented for the first time. The development of the method consists in obtaining amplitude-time realizations of electric dipole moment and Fourier frequencies of intramolecular vibration with the help of supercomputer modeling. Effects of spectral components in the far and middle IR ranges are identified, revealing novel aspects of physical properties and transformations. The obtained data can be used in life sciences, medical, pharmaceutical, and nano-biomolecular technologies, as well as in bioelectronic and heterogeneous hybrid microelectronic devices with embedded biomolecular components.