Maksim A. Baranov

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.

A method for analyzing intramolecular vibrations of the amino acid like glycine, diphenylalanine and tryptophan in terahertz and infrared electric fields has been implemented with Fourier frequency spectrum calculation of the integral dipole moment amplitude-time realizations. Realizations lasting up to 2 ns were obtained by supercomputer modeling with a sampling step of 1 fs. The results obtained showed new possibilities of applying this method, in which the electric field simulated with a symmetrical meander was used for the first time. Our findings deepen the current understanding about dynamic properties of biomoleculaes in external electromagnetic radiation. These data can also be used in the development of nanobiotechnologies, bioelectronic and heterogenous hybrid microelectronic devices with embedded biomolecular components.

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.

A macromolecular system embedded in a semiconductor microelectronic device is considered as a biomolecular nano- or micro-sized domain that performs the functions of converting acoustic and electromagnetic signals. The issues of the choice of substances, the dynamic and structural-functional state of the domain, and the physical foundations of its interaction with matrix elements are discussed. The process of excitation of forced oscillations in amino acid molecules (for example, glycine, tryptophan, and diphenyl-L-alanine) under the influence of short (10–100 ps) packets of electrical signals in the IR range with a frequency in the range of 1–125 THz is studied by the method of supercomputer nonequilibrium modeling of molecular dynamics. The acoustoelectric interpretation of oscillation generation is carried out using a unified equivalent circuit of the peptide group. Examples of prototypes of heterogeneous devices being developed are given. It is concluded that embedded biomolecular domains, presented as a multifunctional element base, are promising for signal conversion in hybrid microelectronics.

A macromolecular system embedded in a semiconductor microelectronic device is considered as a biomolecular nano- or micro-sized domain that performs the functions of converting acoustic and electromagnetic signals. The issues of the choice of substances, the dynamic and structural-functional state of the domain, as well as the physical foundations of its interaction with matrix elements are discussed. The process of excitation of forced vibrations in amino acid molecules (for example, glycine, tryptophan, diphenyl-L-alanine) under the influence of short (10–100 ps) packets of electrical signals in the IR range with a frequency in the range of 1–125 THz was studied by the method of supercomputer nonequilibrium modeling of molecular dynamics. The acoustoelectric interpretation of oscillation generation was carried out using a unified equivalent circuit of the peptide group. Examples of developed prototypes of heterogeneous devices are given. It is concluded that embedded biomolecular domains, presented as a multifunctional element base, are promising for signal conversion in hybrid microelectronics.

Computer resonance dynamics of a glycine molecule in an infrared electric field

Компьютерная резонансная динамика молекулы глицина в электрическом поле инфракрасного диапазона