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Updated: Mar 25, 2026

Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
Published on: June 27, 2014
Dynamics of glycine, diphenylalanine, and tryptophan oligomers: computer simulation in an IR electric field with
Maksim A Baranov1, Faridoddin Shariaty1, Oleg Yu Tsybin1
1Peter the Great St.Petersburg Polytechnic University, St.Petersburg, Russia.
Abstract:
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.
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