title: ÐÐ½Ð°Ð»Ð¸Ð· Ð¿ÑÐ¸Ð¼ÐµÐ½Ð¸Ð¼Ð¾ÑÑÐ¸ Ð¼ÐµÑÐ¾Ð´Ð° Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ñ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹ Ð´Ð¸Ð½Ð°Ð¼ÐºÐ¸ Ð´Ð»Ñ Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ñ ÑÐ¿ÐµÐºÑÑÐ°Ð»ÑÐ½ÑÑ Ñ Ð°ÑÐ°ÐºÑÐµÑÐ¸ÑÑÐ¸Ðº Ð¼Ð¾Ð»ÐµÐºÑÐ» Ð°Ð¼Ð¸Ð½Ð¾ÐºÐ¸ÑÐ»Ð¾Ñ
title: Ð²ÑÐ¿ÑÑÐºÐ½Ð°Ñ ÐºÐ²Ð°Ð»Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¾Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð±Ð°ÐºÐ°Ð»Ð°Ð²ÑÐ°
titleType: Subtitle
title: Analysis of the applicability of the method of modeling molecular dynamics to study the spectral characteristics of amino acid molecules
Creators: name: Ð ÑÐ±Ð°Ð»ÐºÐ¾, ÐÐ°ÑÑÑ
Publisher: name: Ð¡Ð°Ð½ÐºÑ-ÐÐµÑÐµÑÐ±ÑÑÐ³ÑÐºÐ¸Ð¹ Ð¿Ð¾Ð»Ð¸ÑÐµÑÐ½Ð¸ÑÐµÑÐºÐ¸Ð¹ ÑÐ½Ð¸Ð²ÐµÑÑÐ¸ÑÐµÑ ÐÐµÑÑÐ° ÐÐµÐ»Ð¸ÐºÐ¾Ð³Ð¾
Year: 2024
Subjects: Ð³Ð¸Ð±ÑÐ¸Ð´Ð½Ð°Ñ Ð±Ð¸Ð¾Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð°Ñ ÑÐ»ÐµÐºÑÑÐ¾Ð½Ð¸ÐºÐ°
ÐºÐ¾Ð¼Ð¿ÑÑÑÐµÑÐ½Ð¾Ðµ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ðµ
Ð±Ð¸Ð¾Ð¼Ð¾Ð»ÐµÐºÑÐ»Ñ
Ð¼ÐµÑÐ¾Ð´ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ¸
Ð°Ð¼Ð¸Ð½Ð¾ÐºÐ¸ÑÐ»Ð¾ÑÑ
hybrid biomolecular electronics
computer modeling
biomolecules
molecular dynamics method
amino acids

description: ÐÐ±ÑÐµÐºÑ Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ñ â ÐºÐ¾Ð¼Ð¿ÑÑÑÐµÑÐ½ÑÐµ Ð¼Ð¾Ð´ÐµÐ»Ð¸ ÑÐ¸ÑÑÐµÐ¼, ÑÐ¾Ð´ÐµÑÐ¶Ð°ÑÐ¸Ðµ Ð¼Ð¾Ð»ÐµÐºÑÐ»Ñ Ð°Ð¼Ð¸Ð½Ð¾ÐºÐ¸ÑÐ»Ð¾Ñ: ÑÑÐ¸Ð¿ÑÐ¾ÑÐ°Ð½, Ð°Ð»Ð°Ð½Ð¸Ð½, Ð²Ð°Ð»Ð¸Ð½, Ð³Ð»Ð¸ÑÐ¸Ð½. Ð¦ÐµÐ»Ñ ÑÐ°Ð±Ð¾ÑÑ â Ð²ÑÐ±Ð¾Ñ Ð¸ Ð¾ÑÐµÐ½ÐºÐ° Ð¼ÐµÑÐ¾Ð´Ð° Ð´Ð»Ñ Ð°Ð½Ð°Ð»Ð¸Ð·Ð° ÑÐ¿ÐµÐºÑÑÐ°Ð»ÑÐ½ÑÑ ÑÐ°ÑÐ°ÐºÑÐµÑÐ¸ÑÑÐ¸Ðº Ð¾ÑÐ´ÐµÐ»ÑÐ½ÑÑ Ð¼Ð¾Ð»ÐµÐºÑÐ». Ð Ð¿ÑÐ¾ÑÐµÑÑÐµ ÑÐ°Ð±Ð¾ÑÑ Ð±ÑÐ» Ð²ÑÐ¿Ð¾Ð»Ð½ÐµÐ½ Ð°Ð½Ð°Ð»Ð¸Ð· Ð»Ð¸ÑÐµÑÐ°ÑÑÑÑ Ð¿Ð¾ Ð¼ÐµÑÐ¾Ð´Ð°Ð¼ Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ñ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½ÑÑ ÑÐ¸ÑÑÐµÐ¼. ÐÐ° ÐµÐ³Ð¾ Ð¾ÑÐ½Ð¾Ð²Ðµ Ð´Ð»Ñ Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ñ ÑÐ°ÑÑÐ¾ÑÐ½ÑÑ ÑÐ°ÑÐ°ÐºÑÐµÑÐ¸ÑÑÐ¸Ðº Ð±ÑÐ» Ð²ÑÐ±ÑÐ°Ð½ Ð¼ÐµÑÐ¾Ð´ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ñ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ¸. Ð ÑÐ¾Ð´Ðµ ÑÐ°Ð±Ð¾ÑÑ Ð±ÑÐ»Ð¸ ÑÐ¾Ð·Ð´Ð°Ð½Ñ Ð¼Ð¾Ð´ÐµÐ»Ð¸ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½ÑÑ ÑÐ¸ÑÑÐµÐ¼ Ñ Ð¼Ð¾Ð»ÐµÐºÑÐ»Ð°Ð¼Ð¸ ÑÐ°Ð·Ð»Ð¸ÑÐ½ÑÑ Ð°Ð¼Ð¸Ð½Ð¾ÐºÐ¸ÑÐ»Ð¾Ñ, Ð²ÑÐ¿Ð¾Ð»Ð½ÐµÐ½Ð¾ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ðµ. Ð ÑÐµÐ·ÑÐ»ÑÑÐ°ÑÐµ Ð¸ÑÑÐ»ÐµÐ´Ð¾Ð²Ð°Ð½Ð¸Ñ Ð±ÑÐ»Ð¸ Ð¿Ð¾Ð»ÑÑÐµÐ½Ñ Ð¤ÑÑÑÐµ-ÑÐ¿ÐµÐºÑÑÑ Ð°Ð¼Ð¿Ð»Ð¸ÑÑÐ´Ð½Ð¾-Ð²ÑÐµÐ¼ÐµÐ½Ð½ÑÑ ÑÐµÐ°Ð»Ð¸Ð·Ð°ÑÐ¸Ð¹ Ð¿Ð¾Ð»Ð½Ð¾Ð³Ð¾ Ð¸Ð½ÑÐµÐ³ÑÐ°Ð»ÑÐ½Ð¾Ð³Ð¾ ÑÐ»ÐµÐºÑÑÐ¸ÑÐµÑÐºÐ¾Ð³Ð¾ Ð´Ð¸Ð¿Ð¾Ð»ÑÐ½Ð¾Ð³Ð¾ Ð¼Ð¾Ð¼ÐµÐ½ÑÐ° Ð°Ð¼Ð¸Ð½Ð¾ÐºÐ¸ÑÐ»Ð¾Ñ. ÐÐ¾Ð»ÑÑÐµÐ½Ð½ÑÐ¹ Ð½Ð°Ð±Ð¾Ñ Ð·Ð½Ð°ÑÐµÐ½Ð¸Ð¹ ÑÐ°ÑÑÐ¾Ñ ÑÐ¾Ð±ÑÑÐ²ÐµÐ½Ð½ÑÑ Ð»Ð¾ÐºÐ°Ð»ÑÐ½ÑÑ ÐºÐ¾Ð»ÐµÐ±Ð°Ð½Ð¸Ð¹ Ð¿Ð¾ÑÑÐ¸ Ð¿Ð¾Ð»Ð½Ð¾ÑÑÑÑ ÑÐ¾Ð²Ð¿Ð°Ð´Ð°ÐµÑ Ñ Ð¸Ð·Ð²ÐµÑÑÐ½ÑÐ¼Ð¸ Ð»Ð¸ÑÐµÑÐ°ÑÑÑÐ½ÑÐ¼Ð¸ Ð´Ð°Ð½Ð½ÑÐ¼Ð¸, Ð¿Ð¾Ð»ÑÑÐµÐ½Ð½ÑÑ Ñ Ð¿Ð¾Ð¼Ð¾ÑÑÑ ÑÐ¸Ð·Ð¸ÑÐµÑÐºÐ¸Ñ Ð¼ÐµÑÐ¾Ð´Ð¾Ð². Ð ÑÑÑÑÐ¾Ð¹ÑÑÐ²Ð°Ñ Ð³Ð¸Ð±ÑÐ¸Ð´Ð½Ð¾Ð¹ ÑÐ»ÐµÐºÑÑÐ¾Ð½Ð¸ÐºÐ¸ Ð¿Ð»Ð°Ð½Ð¸ÑÑÐµÑÑÑ Ð¸ÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°ÑÑ ÑÐ°Ð·Ð»Ð¸ÑÐ½ÑÐµ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½ÑÐµ ÑÑÑÑÐºÑÑÑÑ, Ð² ÑÐ¾Ð¼ ÑÐ¸ÑÐ»Ðµ Ð¾ÑÐ´ÐµÐ»ÑÐ½ÑÐµ ÑÐ¾ÐµÐ´Ð¸Ð½ÐµÐ½Ð¸Ñ Ð±Ð¸Ð¾Ð¼Ð¾Ð»ÐµÐºÑÐ». ÐÐ¾ÑÑÐ¾Ð¼Ñ Ð¿Ð¾Ð»ÑÑÐµÐ½Ð½ÑÐµ Ð² ÑÐ°Ð±Ð¾ÑÐµ ÑÐµÐ·ÑÐ»ÑÑÐ°ÑÑ Ð¼Ð¾Ð³ÑÑ Ð±ÑÑÑ Ð¸ÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°Ð½Ñ Ð¿ÑÐ¸ ÑÐ°Ð·ÑÐ°Ð±Ð¾ÑÐºÐµ Ð¿ÑÐ¾ÑÐ¾ÑÐ¸Ð¿Ð¾Ð² Ð³Ð¸Ð±ÑÐ¸Ð´Ð½ÑÑ Ð¿Ð¾Ð»ÑÐ¿ÑÐ¾Ð²Ð¾Ð´Ð½Ð¸ÐºÐ¾Ð²ÑÑ Ð¼Ð¸ÐºÑÐ¾ÑÐ»ÐµÐºÑÑÐ¾Ð½Ð½ÑÑ Ð¿ÑÐ¸Ð±Ð¾ÑÐ¾Ð² ÑÐ¾ Ð²ÑÑÑÐ¾ÐµÐ½Ð½ÑÐ¼Ð¸ Ð±Ð¸Ð¾Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½ÑÐ¼Ð¸ ÐºÐ¾Ð¼Ð¿Ð¾Ð½ÐµÐ½ÑÐ°Ð¼Ð¸. ÐÑÐ¸Ð¼ÐµÐ½ÐµÐ½Ð¾ Ð¿ÑÐ¾Ð³ÑÐ°Ð¼Ð¼Ð½Ð¾Ðµ Ð¾Ð±ÐµÑÐ¿ÐµÑÐµÐ½Ð¸Ðµ Visual Molecular Dynamics, Avogadro.
description: The object of research is computer models of systems containing amino acid molecules: tryptophan, alanine, valine, glycine. The purpose of the work is to select and evaluate a method for analyzing the spectral characteristics of individual molecules. In the course of the work, an analysis of the literature on methods of studying molecular systems was performed. Based on it, a method for modeling molecular dynamics was chosen to study frequency characteristics. In the course of the work, models of molecular systems with molecules of various amino acids were created, and modeling was performed. As a result of the study, Fourier spectra of amplitude-time realizations of the total integral electric dipole moment of amino acids were obtained. The obtained set of natural local oscillation frequencies almost completely coincides with the known literature data obtained using experimental spectroscopy. It is planned to use various molecular structures in hybrid electronics devices, including individual compounds of biomolecules. Therefore, the results obtained in this work can be used in the development of prototypes of hybrid semiconductor microelectronic devices with embedded biomolecular components. Visual Molecular Dynamics, Avogadro software is used.