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