TCB Publications - Abstract

Herbert Treutlein, Klaus Schulten, J. Deisenhofer, H. Michel, Axel Brünger, and Martin Karplus. Molecular dynamics simulation of the primary processes in the photosynthetic reaction center of Rhodopseudomonas viridis. In J. Breton and A. Verméglio, editors, The Photosynthetic Bacterial Reaction Center: Structure and Dynamics, volume 149 of NATO Science Series A: Life Sciences, pp. 139-150. Plenum, New York, 1988.

TREU88B We have carried out a computer simulation of the photosynthetic reaction center of Rhodopseudomonas viridis based on the available molecular structure. Our simulation employed the CHARMM program in conjunction with the so-called stochastic boundary method. 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.

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