title: Ground-State Electronic Structure of RC-LH1 and LH2 Pigment Assemblies of Purple Bacteria via the EBF-MO Method.
abstract: Light-harvesting antennas are protein-pigment complexes that play a crucial role in natural photosynthesis. The antenna complexes absorb light and transfer energy to photosynthetic reaction centers where charge separation occurs. This work focuses on computational studies of the electronic structure of the pigment networks of light-harvesting complex I (LH1), LH1 with the reaction center (RC-LH1), and light-harvesting complex II (LH2) found in purple bacteria. As the pigment networks of LH1, RC-LH1, and LH2 contain thousands of atoms, conventional density functional theory (DFT) and ab initio calculations of these systems are not computationally feasible. Therefore, we utilize DFT in conjunction with the energy-based fragmentation with molecular orbitals method and a semiempirical approach employing the extended Hückel model Hamiltonian to determine the electronic properties of these pigment assemblies. Our calculations provide a deeper understanding of the electronic structure of natural light-harvesting complexes, especially their pigment networks, which could assist in rational design of artificial photosynthetic devices.
authors.affiliation: Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695, United States.
authors.forename: Kushal
authors.initials: K
authors.lastname: Shrestha
authors.affiliation: Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695, United States.
authors.forename: Elena
authors.initials: E
authors.lastname: Jakubikova
mesh_terms: D004583:Electrons; D045342:Light-Harvesting Protein Complexes / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D010788:Photosynthesis; D011487:Protein Conformation; D011789:Quantum Theory; D012241:Rhodopseudomonas / Q000737:chemistry*
chemical_list: D045342:Light-Harvesting Protein Complexes