The road not taken: a theoretical view of an unexpected cryptochrome charge transfer path.
The road not taken: a theoretical view of an unexpected cryptochrome charge transfer path.
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未走的路：意外的隐色电荷转移路径的理论观点。
DOI：
10.1039/c2cp40793k
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
Thorsten Koslowski
中科院分区：
文献类型：
--
作者：
S. Krapf;S. Weber;Thorsten Koslowski
Motivated by recent progress in electron paramagnetic resonance spectroscopy, we describe hole transfer along a chain of tryptophan amino acids within the cryptochrome protein of Synechocystis sp.: surprisingly, despite a close sequential and structural similarity to E. coli DNA photolyase, the charge transfer paths and the final sites of charge localization are different for these two enzymes. We study this phenomenon using atomistic simulations and electronic structure computations as a theoretical basis, and we take a new look at the concepts of charge transfer and introduce a modification of Marcus' theory that incorporates dynamic polarization effects. Only this variant of theory describes the population of the correct branch on the subnanosecond time scale. Based on our numerical analysis, we further suggest that the Asp372-Arg374 salt bridge acts as a novel stepping stone in the charge transfer reaction.
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