(85a) Enzyme-Catalyzed Methanol Production from Atmospheric Methane Oxidation

Methane Monooxygenase (MMO) enzyme in Methanotrophic bacteria has the ability to produce methanol from atmospheric methane. Understanding how this enzyme works in nature will provide clues to designing efficient synthetic catalysts (through biomimetics), which can mitigate the harmful effects of methane in the atmosphere, leading to a reduction in global warming while producing methanol. Hence, clues on how MMO activates the inert methane C-H bond are of fundamental chemical interest, and could lead to the development of new synthetic catalysts that could impact the use of methanol as an energy source.

This work focuses on fundamental research on the kinetics of an important catalyzed chemical reaction that relates to environmental biocatalysis, and involves atmospheric methane consumption (oxidation) for the production of fuel (methanol). A multi-scale modeling approach is used in order to investigate the processes involved in methanol production by MMO. In this work, models of MMO are selected and geometry minimized first. Then, the model is tested upon the addition of oxidized forms of methane and methanol representing possible reaction steps in the oxidation mechanism. The results from the simulations will provide clues on the location of the MMO active site, which is still unknown and its ability to break the methane C-H bond.