title: 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.
abstract: 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.
authors.affiliation: School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400030, People's Republic of China.
authors.forename: Weichao
authors.initials: W
authors.lastname: Sun
authors.affiliation: Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States.
authors.forename: Haisheng
authors.initials: H
authors.lastname: Ren
authors.affiliation: School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400030, People's Republic of China.
authors.forename: Ye
authors.initials: Y
authors.lastname: Tao
authors.affiliation: School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400030, People's Republic of China.
authors.forename: Dong
authors.initials: D
authors.lastname: Xiao
authors.affiliation: School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400030, People's Republic of China.
authors.forename: Xin
authors.initials: X
authors.lastname: Qin
authors.affiliation: School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400030, People's Republic of China.
authors.forename: Li
authors.initials: L
authors.lastname: Deng
authors.affiliation: School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400030, People's Republic of China.
authors.forename: Mengyao
authors.initials: M
authors.lastname: Shao
authors.affiliation: Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States.
authors.forename: Jiali
authors.initials: J
authors.lastname: Gao
authors.affiliation: School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400030, People's Republic of China ; Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States.
authors.forename: Xiaohua
authors.initials: X
authors.lastname: Chen