Ethylene is an essential building block in the organic chemical industry and an important plant hormone regulating plant growth and development. The current process of producing ethylene from thermal cracking of natural gas and petroleum releases large quantities of CO2 and other greenhouse gases into the environment. Therefore, efforts have been directed toward finding new processes to produce ethylene without adverse environmental effects. Interestingly, plants can produce ethylene using the ethylene-forming enzyme (EFE). EFE is a non-heme Fe(II), 2-oxoglutarate (2OG)-, and L-arginine (L-Arg)-dependent oxygenase that catalyzes two reactions (i) the decomposition of 2OG to ethylene plus three molecules of CO2/bicarbonate and (ii) oxidative decarboxylation of 2OG, forming succinate and CO2, coupled with C5 hydroxylation of L-Arg. Recent advances in computational and experimental studies of EFE provide clues about the possible atomistic mechanisms for ethylene and L-Arg hydroxylation reactions. However, the factors differentiating the ethylene formation from the L-Arg hydroxylation mechanism remain unclear. We apply multi-level computational approaches such as molecular dynamic (MD) and combined quantum mechanics and molecular mechanics (QM/MM) to explore the role of the intrinsic electric field of the EFE enzyme and its alterations on the two reaction mechanisms. Furthermore, we use QM/MM Metadynamics simulations to investigate the mechanism of dioxygen binding and its role in EFE catalysis.

Factors influencing the ethylene production in ethylene-forming enzyme

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.