writer：Weichao Sun, Haisheng Ren, Ye Tao, Dong Xiao, Xin Qin, Li Deng, Mengyao Shao, Jiali Gao*, and Xiaohu
keywords：Two Electron Relay; π∴S:π?π:S∴π; π∴π:S?π:π∴S
source：期刊
specific source：J. Phys. Chem. C, 2015, 119 (17), 9149–9158.
Issue time：2015年
The cooperative interactions among two aromatic rings with a S-containing group are described, which may participate in electron hole transport in proteins. Ab initio calculations reveal the possibility for the formations of the π∴S:π?π:S∴π and π∴π:S?π:π∴S five-electron bindings in the corresponding microsurrounding structures in proteins, both facilitating electron hole transport as efficient relay stations. The relay functionality of these two special structures comes from their low local ionization energies and proper binding energies, which varies with the different aromatic amino acids, S-containing residues, and the arrangements of the same aromatic rings according to the local microsurroundings in proteins.