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Targeted Modulation of Photocatalytic Hydrogen Evolution Activity by Nickel-Substituted Rubredoxin through Functionalized Ruthenium Phototriggers.
Inorg Chem
October 2024
Department of Chemistry and Biochemistry, The Ohio State University; 100 W 18th Avenue, Columbus, Ohio 43210, United States.
Light-driven hydrogen evolution is a promising means of sustainable energy production to meet global energy demand. This study investigates the photocatalytic hydrogen evolution activity of nickel-substituted rubredoxin (NiRd), an artificial hydrogenase mimic, covalently attached to a ruthenium phototrigger (RuNiRd). By systematically modifying the para-substituents on Ru(II) polypyridyl complexes, we sought to optimize the intramolecular electron transfer processes within the RuNiRd system.
View Article and Find Full Text PDFMultiscale modeling of unfolding and bond dissociation of rubredoxin metalloprotein.
J Mol Graph Model
June 2024
School of Mechanical Engineering, College of Engineering, University of Tehran, Tehran, Iran; University of Strasbourg, CNRS, ICUBE Laboratory, Strasbourg, France. Electronic address:
Mechanical properties of proteins that have a crucial effect on their operation. This study used a molecular dynamics simulation package to investigate rubredoxin unfolding on the atomic scale. Different simulation techniques were applied, and due to the dissociation of covalent/hydrogen bonds, this protein demonstrates several intermediate states in force-extension behavior.
View Article and Find Full Text PDFRubredoxin Protein Scaffolds Sourced from Diverse Environmental Niches as an Artificial Hydrogenase Platform.
Biochemistry
September 2023
Department of Chemistry and Biochemistry, The Ohio State University, 100 W 18th Avenue, Columbus, Ohio 43210, United States.
Nickel-substituted rubredoxin (NiRd) from has previously been shown to act as both a structural and functional mimic of the [NiFe] hydrogenase. However, improvements both in turnover frequency and overpotential are needed to rival the native [NiFe] hydrogenase enzymes. Characterization of a library of NiRd mutants with variations in the secondary coordination sphere suggested that protein dynamics played a substantial role in modulating activity.
View Article and Find Full Text PDFDesigned Rubredoxin miniature in a fully artificial electron chain triggered by visible light.
Nat Commun
April 2023
Department of Chemical Sciences, University of Naples Federico II, Via Cintia 21, 80126, Napoli, Italy.
Designing metal sites into de novo proteins has significantly improved, recently. However, identifying the minimal coordination spheres, able to encompass the necessary information for metal binding and activity, still represents a great challenge, today. Here, we test our understanding with a benchmark, nevertheless difficult, case.
View Article and Find Full Text PDFPredicting Kinetics and Dynamics of Spin-Dependent Processes.
Acc Chem Res
April 2023
Department of Chemistry, University of Nevada, Reno, 1664 N. Virginia Street, Reno, Nevada 89557-0216, United States.
ConspectusPredicting mechanisms and rates of nonadiabatic spin-dependent processes including photoinduced intersystem crossings, thermally activated spin-forbidden reactions, and spin crossovers in metal centers is a very active field of research. These processes play critical roles in transition-metal-based and metalloenzymatic catalysis, molecular magnets, light-harvesting materials, organic light-emitting diodes, photosensitizers for photodynamic therapy, and many other applications. Therefore, accurate modeling of spin-dependent processes in complex systems and on different time scales is important for many problems in chemistry, biochemistry, and materials sciences.
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