太赫兹和红外范围电场中甘氨酸、二苯丙氨酸和色氨酸分子内振荡的超级计算机模拟

IF 4.033 Q4 Biochemistry, Genetics and Molecular Biology

Biophysics Pub Date : 2024-09-27 DOI:10.1134/S0006350924700209

M. A. Baranov, E. K. Karseeva, O. Yu. Tsybin

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引用次数: 0

摘要

在太赫兹和红外范围的电场中，对氨基酸甘氨酸、苯丙氨酸和色氨酸的分子内振荡进行非平衡分析的方法是基于偶极矩的振幅-时间实化及其傅里叶频谱的计算而实现的。通过超级计算机建模，以 1 fs 的采样步长获得了长达 2 ns 的实测值。结果表明，这种首次使用对称蜿蜒调制电场的方法具有新的可能性。补充了生物分子在外部场中动态特性的基本概念。获得的数据可用于开发嵌入生物分子元件的纳米生物技术、生物电子和异质混合微电子器件。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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

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.

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来源期刊

Biophysics Biochemistry, Genetics and Molecular Biology-Biophysics

CiteScore

1.20

自引率

0.00%

发文量

期刊介绍： Biophysics is a multidisciplinary international peer reviewed journal that covers a wide scope of problems related to the main physical mechanisms of processes taking place at different organization levels in biosystems. It includes structure and dynamics of macromolecules, cells and tissues; the influence of environment; energy transformation and transfer; thermodynamics; biological motility; population dynamics and cell differentiation modeling; biomechanics and tissue rheology; nonlinear phenomena, mathematical and cybernetics modeling of complex systems; and computational biology. The journal publishes short communications devoted and review articles.