Mechanistic insights into the catalytic reaction of plant allene oxide synthase (pAOS) via QM and QM/MM calculations
We reported reaction profile of plant AOS mechanism. Standard mechanism comparing between QM cluster model and QM/MM protein model. FeIII pathway (top) and FeIV pathway (bottom) were investigated.
allene oxide synthase aos qm/mm calculations cytochrome p450 qm cluster calculation dft calculations