Supercomputer Simulation of Intramolecular Oscillations of Glycine, Diphenylalanine, and Tryptophan in an Electric Field of the Terahertz and Infrared Ranges

Abstract

A method of nonequilibrium analysis of intramolecular oscillations of the amino acids glycine, phenylalanine, and tryptophan in an electric field of the terahertz and infrared ranges based on the calculation of amplitude-time realizations of the dipole moment and their Fourier frequency spectrum was implemented. Realizations lasting up to 2 ns were obtained by supercomputer modeling with a sampling step of 1 fs. The results showed the new possibilities of this method, which used an electric field modulated by a symmetrical meander for the first time. The fundamental concepts of the dynamic properties of biomolecules in external fields have been supplemented. The obtained data can be used in the development of nanobiotechnology, bioelectronic, and heterogeneous hybrid microelectronic devices with embedded biomolecular components.