TCB Publications - Abstract

Herbert Treutlein, Christoph Niedermeier, 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 A. Pullman et al., editors, Transport Through Membranes: Carriers, Channels and Pumps, pp. 513-525. Kluwer Academic Publishers, Dordrecht, 1988.

TREU88D 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 so called stochastic boundary method4,5. Electron transfer has been modeled by re-charging the respective chromophores assuming charge distributions based on quantumchemical (MNDO) calculations. Our results suggest that the high efficiency of the initial charge separation is achieved (i) by a highly optimized geometry of chromophores for forward electron transfer and (ii) by hindering the electron back transfer via motions of protein constituents.

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