MATHEMATICAL MODELING OF VIBRATION SPECTRA OF OPTICALLY ACTIVE AMINO ACIDS FOR THE PURPOSES OF ANTI-PLATELET THERAPY
Anna A.Kundalevich 1,2 Anastasia I. Kapitunova 2, Andrey Y. Zyubin 2, Ilya G. Samusev 2
1. Saratov State University, Saratov, Russia
2. Immanuel Kant Baltic Federal University, Kaliningrad, Russia
Abstract
This part of the analysis is necessary for a more accurate selection of shooting parameters and a visual representation of the expected result. One of such prediction methods is mathematical modeling. The present work reflects the results of studies of SERS spectroscopy of human platelets and their comparison with theoretical Raman spectra of organic compounds, which were chosen as amino acids (phenylalanine, tyrosine, tryptophan, cysteine), lipophilic alcohol (cholesterol) and lipids (phosphatidylethanolamine). Mathematical modeling was carried out using the GAUSSIAN 16 and TURBOMOLE programs by the DFT method using the B3LYP and BP86 functionals, respectively.
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Kundalevich Anna
Immanuel Kant Baltic Federal University
Russia
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