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![Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F55858.jpg&w=3840&q=50)
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Protein Film Infrared Electrochemistry Demonstrated for Study of H2 Oxidation by a [NiFe] Hydrogenase
Published on: December 4, 2017
Proton transport pathways in [NiFe]-hydrogenase
Isaiah Sumner1, Gregory A Voth
1Department of Chemistry, Institute for Biophysical Dynamics, University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, USA.
The Journal of Physical Chemistry. B
|February 8, 2012
Summary
Hydrogenases are key enzymes for hydrogen production. This study reveals proton transport pathways within hydrogenases using advanced simulations, aiding fuel cell technology development.
Area of Science:
- Biochemistry
- Computational Biology
- Energy Science
Background:
- Hydrogenases catalyze reversible hydrogen production, crucial for energy technologies.
- Understanding enzyme catalysis is vital for developing efficient hydrogen fuel cells and photosynthetic hydrogen production.
Purpose of the Study:
- To investigate the proton transport mechanism in hydrogenases.
- To identify pathways for proton transfer to and from the enzyme's active site.
Main Methods:
- Reactive molecular dynamics simulations of the full protein.
- Multistate empirical valence bond (MS-EVB) method for excess proton transfers.
- Calculation of proton transport free energy surfaces.
Main Results:
- Identified specific pathways for proton transport connecting the bulk solution to the active site.
- Suggested the involvement of several protonatable amino acid residues in facilitating proton transfer.
- Differentiated identified pathways using calculated free energy surfaces.
Conclusions:
- The study elucidates critical proton transport mechanisms in hydrogenases.
- Findings provide insights for optimizing enzyme function in biotechnological applications, such as hydrogen fuel cells.
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