Simone Raugei | Environmental Molecular Sciences Laboratory

Understanding structure-function relationship in enzymes by designing artificial enzymes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Bojana Ginovska

Project type

Large-Scale EMSL Research

We propose to study how the protein environment affects functionality by designing an artificial enzyme. We will investigate the artificial enzyme Rh-LmrR which comprises an Rh-based molecular…

Exploring gas migration and diffusion pathways in CODH/ACS using molecular simulations

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

Project type

Large-Scale EMSL Research

In the coming decade, our planet is going to face several environmental and energy related problems which directly relate to the biological fixation of carbon dioxide CO2 into organic carbon which…

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…

Understanding Product Selectivity of Monoterpene Synthases Using Atomistic Simulations

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Hoshin Kim

Project type

Large-Scale EMSL Research

Monoterpene synthases (MTSs) catalyze the biosynthesis of monoterpenes, which play a pivotal role in plant-plant communications as well as key ingredients for many industrial applications including…

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…

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…

Understanding structure-function relationships for developing catalysts for energy storage and production reactions.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Wendy Shaw

Project type

Large-Scale EMSL Research

The DOE Basic Energy Sciences Energy Frontier Research Center entitled “Center for Molecular Electrocatalysis” (Bullock), the DOE Basic Energy Sciences “Modular Energy-Based Approach to Molecular…

Dinitrogen Activation and Electron and Proton Delivery in the Nitrogenase Complex

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

Project type

Large-Scale EMSL Research

We are requesting EMSL supercomputing resources to tackle the mechanism of electron and proton delivery to dinitrogen (N2) to yield ammonia (NH3) in the Mo-dependent nitrogenase -- biological…

Bioinspired Homogeneous and Surface-confined Catalysts for Energy Storage and Production Reactions

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Molly O'Hagan

Project type

Large-Scale EMSL Research

Three related research programs at PNNL focus on developing bioinspired electrocatalysts for energy storage, energy production, or carbon fixation reactions such as the production and oxidation of…

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…

Multi-scale investigation of the nitrogen fixation mechanism of Mo-dependent nitrogenase

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

Project type

Large-Scale EMSL Research

We propose to use EMSL NMR and supercomputing resources to gain a molecular level understanding of how substrate binding, electron, and proton delivery is controlled by the nitrogenase metalloenzyme…

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…

Discriminatory power of the Binuclear Non-Heme Iron Active Site of delta-9 Desaturase

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

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…

Computational modeling to design electrocatalysts for energy storage production

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

We propose to use EMSL supercomputing resources to computationally design and predict new catalysts for energy storage reactions, as well as model the interface between electrodes and catalyst. This…

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…

Computational modeling to design electrocatalysts for energy storage production

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

We propose to use EMSL supercomputing resources to computationally design and predict new catalysts for energy storage reactions, as well as model the interface between electrodes and catalyst. 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…

Understanding the Catalytic Mechanism of Monoterpene Synthases using Atomistic Simulations

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

We propose to use the EMSL supercomputing resources to gain a molecular level understanding of the catalytic mechanism of monoterpene synthases (MTSs). This research is a key component of DOE Basic…

Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

Catalysis is governed by a delicate balance between a myriad of competing bond making and breaking processes including adsorption, reaction, desorption, and surface diffusion that occur at active…

Computational modeling to design electrocatalysts for energy storage production

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

We propose to use EMSL supercomputing resources to computationally design and predict new catalysts for energy storage reactions, as well as model the interface between electrodes and catalyst. This…

Ab initio molecular dynamics study of the hydrogen oxidation mechanism by Ni-based catalysts

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Simone Raugei

Project type

Exploratory Research

Abstract. Recent advances in transition-metal-based bio-inspired catalysts obtained in the Energy Frontier Research Center (EFRC) on "Molecular Electrocatalysis" (PI: Dr. Morris Bullock,…

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…

Projects