title: Ab initio calculation of electronic coupling in the photosynthetic reaction center.
abstract: We have carried out an ab initio electronic structure calculations of electron transfer couplings between chromophores in the bacterial photosynthetic reaction center. The couplings agree remarkably well with parameters obtained from recent quantum dynamical modeling of experimental data assuming an explicit intermediate mechanism. We also have computed couplings on the M-side of the reaction center and have found that the interaction of the primary donor to the M-side intermediate bacteriochlorophyll is quite small because of destructive interference of the two localized coupling matrix elements. This may explain the slow rate of electron transfer down the M-side of the reaction center.
authors.affiliation: Department of Chemistry and Center for Biomolecular Simulation, Columbia University, 3000 Broadway, Mail code 3110, New York, NY 10027-6948, USA.
authors.forename: L Y
authors.initials: LY
authors.lastname: Zhang
authors.forename: R A
authors.initials: RA
authors.lastname: Friesner
mesh_terms: D003198:Computer Simulation; D004579:Electron Transport; D045342:Light-Harvesting Protein Complexes; D008958:Models, Molecular; D045322:Photosynthetic Reaction Center Complex Proteins / Q000737:chemistry*
chemical_list: D045342:Light-Harvesting Protein Complexes; D045322:Photosynthetic Reaction Center Complex Proteins