Theoretical understanding of the interprotein electron transfer between cytochrome c2 and the photosynthetic reaction center

摘要: Interprotein electron transfer (ET) reactions play a central role in the early steps bioenergetic processes such as photosynthesis and respiration. This paper describes initial advances theoretical understandingof interprotein between cytochrome c 2 photosynthetic reaction center Rhodobacter sphaeroides from calculations based on recently determined X-ray crystal structure. 1 Dynamical effects at protein-protein interface of docked complex, which mediates ET, are investigated by calculating protein solvent (low-frequency) contributions to reorganization energy. Since this contains almost no solvent, low-frequency energy small (a few tenths an electronvolt). The value is consistent with experimental results if high-frequency (quantum) modes due cofactor vibrations taken into account. indicate that mutational Franck-Condon factor likely be small. Influences tunneling matrix element have also been investigated. Utilizing approach integrates molecular dynamics Pathways method, we observed ensemble dominant pathways go though tyrosine L162 can water mediated.