Computational Studies Reveal Insights on a Light-Harvesting System with Phycocyanobilin

Biological light-harvesting systems comprise complex protein-pigment assemblies that exhibit vast structural and functional diversity, underscoring the design principles of functional bio-inspired materials applicable to sustainable energy-harvesting technologies. Thus, this investigation aimed to decode the structural complexity and assembly of protein-pigment complexes containing phycocyanobilin, an open-chain tetrapyrrole chromophore. This study employed the synergistic application of computational tools, including artificial intelligence-based methods and density functional theory (DFT) calculations, to deconstruct the structural framework of the photosynthetic macromolecular system found in autotrophic organisms. The results highlight structural similarities in the protein-based scaffolds and contrasting spectroscopic fingerprints of the pigments in “protein-like” environments, outlining the key features of their structural organization and underpinning the connection between structural biology and systems chemistry.