Two Aromatic Rings Coupled a Sulfur-Containing Group to Favor Protein Electron Transfer by Instantaneous Formations of π∴S:π↔π:S∴π or π∴π:S↔π:π∴S Five-Electron Bindings.
Two Aromatic Rings Coupled a Sulfur-Containing Group to Favor Protein Electron Transfer by Instantaneous Formations of π∴S:π↔π:S∴π or π∴π:S↔π:π∴S Five-Electron Bindings.
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两个芳香环偶联一个含硫基团，通过瞬时形成 Ïâ´S:ÏâÏ:Sâ´Ï 或 Ïâ´Ï:Sâ 来促进蛋白质电子转移
DOI：
10.1021/acs.jpcc.5b01740
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发表时间：
2015
期刊：
影响因子：
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通讯作者：
Chen,Xiaohua
中科院分区：
文献类型：
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作者：
Sun,Weichao;Ren,Haisheng;Tao,Ye;Xiao,Dong;Qin,Xin;Deng,Li;Shao,Mengyao;Gao,Jiali;Chen,Xiaohua
描述了两个含s基团的芳香环之间的合作相互作用，这种相互作用可能参与了蛋白质中的电子空穴传递。从头计算揭示了在蛋白质中相应的微周围结构中存在π∴S:π↔π:S∴π和π∴π:S↔π:π∴S五电子结合的可能性，两者都有助于电子空穴传递作为有效的中继站。这两种特殊结构的接力功能来自于它们具有较低的局域电离能和适当的结合能，这种结合能随不同的芳香族氨基酸、含s残基以及相同的芳香族环根据蛋白质局部微环境的排列而变化。
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.