Oscillations of the energy gap for the initial electron-transfer step in bacterial reaction centers |
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Authors: | Parson William W Chu Zhen Tao Warshel Arieh |
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Institution: | (1) Department of Biochemistry, University of Washington, Box 357350, Seattle, WA 98195-7350, USA;(2) Department of Chemistry, University of Southern California, Los Angeles, CA 90007, USA |
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Abstract: | Oscillations in the electrostatic energy gap Velec(t)] for electron transfer from the primary electron donor (P) to the adjacent bacteriochlorophyll (B) in photosynthetic bacterial reaction centers are examined by molecular-dynamics simulations. Autocorrelation functions of Velec in the reactant state (PB) include prominent oscillations with an energy of 17 cm–1. This feature is much weaker if the trajectory is propagated in the product state P+B–. The autocorrelation functions also include oscillations in the regions of 5, 80 and 390 cm–1 in both states, and near 25 and 48 cm–1 in P+B–. The strong 17-cm–1 oscillation could involve motions that modulate the distance between P and B, because a similar oscillation occurs in the direct electrostatic interactions between the electron carriers. |
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Keywords: | computer simulations electron transfer energy gap molecular dynamics oscillations reaction centers (bacterial) |
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