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Bojana Ginovska

Institution
Pacific Northwest National Laboratory
ORCID
ORCID logo 0000-0003-0165-8202

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…

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…

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 proton movement in [FeFe]-hydrogenase

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Joseph Laureanti
This proposed work ultimately aims to understand enzymatic design principles using a highly studied and well-known system by creating a series of mutant metalloenzymes to probe the validity and…

Computational Chemical Dynamics of Complex Systems

Lead Institution
University of Minnesota
Principal Investigator
Donald Truhlar
Project type
Capability Research
The goal of this project is to apply powerful new simulation techniques to tackle computationally challenging problems in chemical dynamics, with special emphasis on electrochemistry, heterogeneous…

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…

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…

Understanding proton movement in [FeFe]-hydrogenase

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Joseph Laureanti
This proposed work ultimately aims to elucidate enzymatic design principles for proton transfer. We will employ the smallest and most NMR “friendly” version of this highly studied and well-known…

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…

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…

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…

Graphene Oxide Based Structured Laminar Membranes

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
David Gotthold
Structured laminar membranes, consisting of hierarchically stacked, overlapping layers of 2D graphene oxide (GOx), are a fascinating and promising new class of materials with the potential for…

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…

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…