DFT Modelling of Molecular Structure, Vibrational and UV-Vis Absorption Spectra of T-2 Toxin and 3-Deacetylcalonectrin.
Dmitrii PankinMikhail B SmirnovAnastasia PovolotckaiaAlexey V PovolotskiyEvgenii V BorisovMaksim MoskovskiyAnatoly GulyaevStanislav GerasimenkoAleksandr AksenovMaksim LitvinovAlexey DorochovPublished in: Materials (Basel, Switzerland) (2022)
This paper discusses the applicability of optical and vibrational spectroscopies for the identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical approach. A numerical experiment aimed at comparing the predicted structural, vibrational and electronic properties of the T-2 toxin with analogous characteristics of the structurally similar 3-deacetylcalonectrin is performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxin are determined. It is shown that theoretical studies of the structure and spectroscopic features of trichothecene molecules facilitate the development of methods for the detection and characterization of the metabolites.
Keyphrases
- density functional theory
- escherichia coli
- molecular dynamics
- energy transfer
- molecular dynamics simulations
- molecular docking
- raman spectroscopy
- high resolution
- optical coherence tomography
- ms ms
- high speed
- computed tomography
- quantum dots
- case control
- single molecule
- loop mediated isothermal amplification
- real time pcr
- crystal structure