Molecular Simulations of Enzymes for Biofuel Production

The use of fossil fuels has been generating concerns relative to climate change and their finite sources. Hence, the development of renewable and sustainable alternatives, such as biofuels, is urgent. Recent studies show the possibility of microbiological production of biofuels of very similar composition to fossil fuels, majorly constituted of hydrocarbon mixtures. These so-called drop-in biofuels can be readily used in all the current infrastructure. Nevertheless, yields and rates of production are still low for large scale applications, which is in part due to low efficiencies of the enzymes involved. Despite recent advances, poor mechanistic understanding of the hydrocarbon-producing enzymes has limited the progress of such technology. Therefore, a full understanding of the enzyme mechanisms is needed to obtain increased reaction rates as well as controlled spectrum of molecular weight of the hydrocarbon products.  In this talk, molecular simulations aimed at mechanistic understanding of hydrocarbon-producing enzymes will be presented. Studies involving advanced enhanced sampling techniques for rare events, free energy calculations and hybrid quantum/classical multiscale methods will be shown. These studies provide insights into substrate/product association and dissociation mechanisms, enzyme-substrate affinities, cofactor transport, reaction mechanisms, and other relevant questions.