Structure determination of amyrin isomers in cuticular waxes: a combined DFT/vibrational spectroscopy methodology.
Luz D M Gómez-PulidoRafael C González-CanoEva DomínguezAntonio HerediaPublished in: RSC advances (2020)
We present a new methodology for the structural characterization of amyrins, a class of triterpenoids found within the fruit and leaf cuticles of higher plants. Two amyrin isomers (α and β) have been studied taking into consideration a hydrophobic molecular scenario that mimics the cuticle matrix. DFT calculations have been employed in combination with experimental data from Raman vibrational spectroscopy and X-ray diffraction.
Keyphrases
- density functional theory
- high resolution
- single molecule
- solid state
- molecular dynamics
- molecular dynamics simulations
- electronic health record
- molecular docking
- big data
- solid phase extraction
- molecularly imprinted
- ionic liquid
- mass spectrometry
- machine learning
- dual energy
- crystal structure
- data analysis
- deep learning
- artificial intelligence
- raman spectroscopy
- label free
- tandem mass spectrometry
- quantum dots
- contrast enhanced