Environmental Molecular Sciences Laboratory

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Atomistic Simulations of the Discriminatory Power of Desaturase

Date: 
Tuesday, October 1, 2019
Principal Investigator: 
Marcel Baer
Lead Institution: 
Pacific Northwest National Laboratory
Closed Date: 
Wednesday, September 30, 2020
Project ID: 
51164
Abstract: 

We propose to use EMSL supercomputing resources to gain a molecular level understanding of how substrate binding, electron, and proton delivery are controlled by the desaturase metalloenzyme regioselective dehydrogenate long chain fatty acids. This research is a key component of the DOE Basic Energy Sciences Physical Biosciences program at PNNL, aimed at characterizing key biochemical and biophysical features of enzymatic processes and translate catalytic principles from enzymes’ activity to synthetic robust catalytic platforms. Specifically, we will (1) test reaction pathways, calculate structures and energy profiles for allylic alcohol formation, succeeding dehydrogenation, intermediates, and (2) characterize structural features and protein fluctuations during substrate recognition and positioning. Characterization of structural, dynamic and thermodynamic aspects of regioselective dehydrogenation and further oxidation by desaturase is expected to yield insights that will inform the development of functional biomimetic catalysts, which are more efficient and environmentally friendly than industrial processes currently in use.