Molecular Dynamics Simulation of the Primary Processes in the Photosynthetic Reaction Center of Rhodopseudomonas viridis
We have carried out a computer simulation of the photosynthetic reaction center of Rhodopseudomonas viridis based on the available molecular structure1,2. Our simulation employed the CHARMM program3 in conjunction with the socalled stochastic boundary method 4. This method allowed us to study a functionally important segment of the photosynthetic reaction center with 3634 atoms, including the prosthetic groups involved in the primary electron transfer processes. Electron transfer has been modeled by re-charging the respective chromophores assuming charge distributions based on quantumchemical (MNDO) calculations. We discuss to which extent the protein matrix and chromophore arrangement control the relevant electron transfer steps.
KeywordsElectron Transfer Reaction Center Special Pair Photosynthetic Reaction Center Iron Depletion
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