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TitleMolecular design principles for Photosystem I-based biohybrid solar fuel catalysts.
Journal, issue, pagesBiorxiv, Year 2026
Publish dateJan 15, 2026 (structure data deposition date)
AuthorsMaximino D Emerson / Siva Naga Sai Damaraju / Audrey H Short / Zachary B Alvord / Zsolt A Palmer / Himanshu S Mehra / Christian M Brininger / Josh V Vermaas / Lisa M Utschig / Christopher J Gisriel /
PubMed AbstractDirect solar-to-chemical conversion offers a compelling route to clean, dispatchable energy. Photosystem I (PSI), an evolutionarily optimized light-driven oxidoreductase central to oxygenic ...Direct solar-to-chemical conversion offers a compelling route to clean, dispatchable energy. Photosystem I (PSI), an evolutionarily optimized light-driven oxidoreductase central to oxygenic photosynthesis, can be repurposed for direct solar-fuel production by efficiently coupling its photochemistry to catalysts, thereby storing sunlight as chemical energy in the H-H bond of H2. One promising architecture integrates PSI with Pt nanoparticle (PtNP) catalysts to create photocatalytic PSI-PtNP biohybrids. Advancing these systems requires molecular-level insight into protein-nanoparticle interactions and the bio-nano electron transfer pathways that govern activity; however, progress has been constrained by limited structural data to guide rational design. Here, we present two molecular structures of active PSI-PtNP assemblies that (a) compare thermophilic and mesophilic PSI scaffolds and (b) probe how removal of the terminal [4Fe-4S] clusters and stromal subunits in PSI reshapes protein-nanoparticle interfaces and photocatalysis. Structural analyses and molecular dynamics simulations define the interface topology, electrostatics, and cofactor-to-nanoparticle distances, revealing key molecular features that control biohybrid formation and electron transfer efficiency. These data establish mechanistic links between scaffold composition, bio-nano interface geometry, and catalytic performance, yielding design principles for optimizing PSI-PtNP architectures. The resulting structure-function insights provide a blueprint for engineering PSI-based solar-fuels systems and, more broadly, inform the design of protein-nanomaterial interfaces for light-driven catalysis.
External linksBiorxiv / PubMed:41929101 / PubMed Central
MethodsEM (single particle)
Resolution3.4 Å
Structure data

PDB-10eg:
Thermosynechococcus vestitus (BP-1) Photosystem I Complexed with Platinum Nanoparticles
Method: ELECTRON MICROSCOPY / Resolution: 3.4 Å

Chemicals

ChemComp-CL0:
CHLOROPHYLL A ISOMER

ChemComp-CLA:
CHLOROPHYLL A

ChemComp-PQN:
PHYLLOQUINONE

ChemComp-BCR:
BETA-CAROTENE

ChemComp-LHG:
1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE / phospholipid*YM

ChemComp-SF4:
IRON/SULFUR CLUSTER

ChemComp-LMG:
1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE

ChemComp-CA:
Unknown entry

Source
  • thermosynechococcus vestitus bp-1 (bacteria)
KeywordsPHOTOSYNTHESIS / Nanoparticles / Biohybrid / Photosystem

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