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Predicting Rearrangement-Competent Terpenoid Oxidation Levels.

Christina H McCulleyDean Joseph Tantillo
Published in: Journal of the American Chemical Society (2020)
Results of density functional theory calculations on rearrangements of potential biosynthetic precursors to the sesquiterpenoid illisimonin A reveal that only some possible precursors, those with certain specific oxidation patterns, are rearrangement-competent.
Keyphrases
  • density functional theory
  • molecular dynamics
  • hydrogen peroxide
  • genome wide
  • electron transfer
  • single cell
  • nitric oxide
  • gene expression
  • dna methylation
  • risk assessment
  • molecular dynamics simulations