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Simone Raugei

Institution
Pacific Northwest National Laboratory

Projects

Nitrogen Fixation by Nitrogenase

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Simone Raugei
Project type
Large-Scale EMSL Research
The bacterial catalyst for N2 fixation is a multi-subunit metalloenzyme comprising two electron carrier Fe proteins and the MoFe protein core. This complex catalyzes the reduction of N2 to NH3 and H2…

Computational Mechanistic Studies of Methyl-coenzyme M Reductase Enzyme

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Bojana Ginovska
Project type
Large-Scale EMSL Research
Methane is the second most abundant greenhouse gas after CO2, which accounts for 14% of global greenhouse gas emissions, and it is by far the largest constituent of natural gas deposits. Methyl…

Atomistic Simulations of the Discriminatory Power of Desaturase

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Marcel Baer
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 desaturase metalloenzyme…

Understanding Active Site Chemistry of Monoterpene Synthases

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Simone Raugei
We propose to use EMSL supercomputing resources to continue gaining a molecular level understanding on the catalytic mechanisms of monoterpene synthases (MTSs). Specifically, we will perform an…

Bioinspired electrocatalysts for small molecule activation.

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Wendy Shaw
Project type
Exploratory Research
The proposed EMSL research is in support of three DOE Basic Energy Sciences research programs that focus on the development of new classes of electrocatalysts for important energy storage and energy…

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…

Bioinspired Electrocatalysts for Energy Storage and Production Reactions.

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Wendy Shaw
Project type
Exploratory Research
Electrocatalysts can convert electrical energy into chemical bonds in fuels, such as H2. In the reverse reaction, electrocatalysts can use the fuel to generate electrical energy on demand. This…

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…

Bio-Inspired Homogeneous Catalysts for Energy Storage and Production

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Molly O'Hagan
Project type
Large-Scale EMSL Research
This proposal is in response to the Energy Materials and Processes Science Theme proposal call requesting resources to support three research programs at PNNL: the DOE Basic Energy Sciences &quot…

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…

Atomistic Simulations of the Discriminatory Power of Desaturase

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Marcel Baer
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…

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…