Calculations of Electrostatic Energies in Photosynthetic Reaction Centers

摘要: The initial electron-transfer reaction in photosynthetic bacterial centers is the transfer of an electron from excited state (P{sup *}) a reactive bacteriochlorophyll dimer (P) to bacteriopheophytin (H), generating P{sup +}H{sup -} radical pair. In this investigation we have shown that models with proper dielectric boundaries lead calculated electrostatic energies are relatively insensitive assumptions made concerning solvent and charges assigned ionized groups protein. Using such leads good agreement experimentally measured energy relaxed pair places +}B{sup -}H close *} energy. By contrast, treatments neglect self-energies carriers do not account for screening field residues place substantially above *}. 35 refs., 5 figs., 9 tabs.