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Qi Huang

Institution
Pacific Northwest National Laboratory

Projects

Electron Transfer of Nitrogenase Complex

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Simone Raugei
We propose to use EMSL supercomputing resources to gain a molecular level understanding of the mechanism of the Azotobacter vinelandii Mo-nitrogenase complex (N2ase), the key enzyme for nitrogen…

Electron Transfer of Nitrogenase Complex

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Simone Raugei
We propose to use EMSL supercomputing resources to gain a molecular level understanding of the mechanism of the Azotobacter vinelandii Mo-nitrogenase complex (N2ase), the key enzyme for nitrogen…

CO2 activation and conversion by the CODH/ACS enzymatic complex

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Simone Raugei
Project type
Large-Scale EMSL Research
The purpose of the proposal is to computationally characterize the key biochemical and biophysical features of carbon monoxide dehydrogenase (CODH) and acetyl-coenzyme A synthase (ACS) enzymatic…

Atomistic simulations of the nitrogen fixation by Mo-dependent nitrogenase

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Simone Raugei
Project type
Large-Scale EMSL Research
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 nitrogenase metalloenzyme to…

Computational characterization of FeFe-Hydrogenase catalytic species

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Simone Raugei
We propose to use EMSL supercomputing resources to gain a molecular level understanding of the catalytic mechanism of the interconversion of H2 into electrons and protons and vice versa at the active…