蛋白质内平行多芳香体系——一种新的电子转移中继站
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- 英文论文题名：The Tri-aromatic System Can Act as Electron Transfer Relay Station in Proteins
- 论文作者：孙维超 ; 陈效华
- 英文论文作者：Weichao Sun ; Xiaohua Chen ; Department of Chemistry and Chemical Engineering ; Chongqing University
- 年：2016
- 作者机构：重庆大学化学化工学院;
- 论文关键词：蛋白质 ; 长程电子传递 ; 电子中继站 ; 芳香氨基酸
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：O629.7
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：270k
- 原文格式：D
- 会议级别：全国
摘要
芳香氨基酸在许多蛋白质内长程电子传递过程中起着重要的作用~([1]),研究表明单个芳香氨基酸~([2])和两个芳香氨基酸~([3])都可作为中继站参与电子在蛋白质的传递过程。本文探讨了三个或更多芳香氨基酸的结合体作为中继站的可能性。从头计算结果显示,当三个芳香氨基酸侧链处于合适位置时,三者能够共同捕获电子空穴,形成π:π\ππ\π:π三芳香环五电子结合作用的结构。三个芳香环共同捕获电子空穴时,它们的三个π轨道重新线性组合成为两个成键和一个反键分子轨道,三个新的分子轨道形成了该五电子的结合作用。结果表明该结构的形成能够降低蛋白质的局域电离势,从而能够更容易的捕获周围的电子空穴;并且其也具有较为合适的结合能,能够较为容易的形成(捕获空穴)和破坏(失去空穴),即对电子空穴进行传递,这两种性质使其能够作为电子传递的中继站。
Aromatic amino acid plays important role in many ET processes in proteins, according to previous research, single aromatic amino acid and two aromatic amino acids structure can act as electron relay station in long-range ET in proteins.The possibility of tri-or more aromatic ring system act as relay station is introduced in this part.The calculations predict the formation of π:π\ππ\π:π binding interaction when three side chains of aromatic amino acid located in the proper location.When the three-body system captures an electron hole, the MOs of three aromatic rings generate three MOs which can form the five-electron interaction.The formation of this three-π five-electron binding can lower the local IEv and the BEs are proper to support the formations and separations of the special bondings.
Aromatic amino acid plays important role in many ET processes in proteins, according to previous research, single aromatic amino acid and two aromatic amino acids structure can act as electron relay station in long-range ET in proteins.The possibility of tri-or more aromatic ring system act as relay station is introduced in this part.The calculations predict the formation of π:π\ππ\π:π binding interaction when three side chains of aromatic amino acid located in the proper location.When the three-body system captures an electron hole, the MOs of three aromatic rings generate three MOs which can form the five-electron interaction.The formation of this three-π five-electron binding can lower the local IEv and the BEs are proper to support the formations and separations of the special bondings.
引文
[1]Cordes,M.,Kottgen,A.;Jasper,C.;Jacques,O.;Boudebous,H.Giese,B.Angew.Chem.Int.Ed.2008,47:3461.
[2]Seyedsayamdost,M.R.,Yee,C.S.,Reece,S.Y.,Nocera,D.G.,Stubbe,J.J.Am.Chem.Soc.2006,128:1562
[3]Sun,W.,Dai,H.,Tao,Y.,Xiao,D.,Zhang,Y.,Wei,Z.,Chen,X.J.Phys.Chem.C 2013,117,18325
[2]Seyedsayamdost,M.R.,Yee,C.S.,Reece,S.Y.,Nocera,D.G.,Stubbe,J.J.Am.Chem.Soc.2006,128:1562
[3]Sun,W.,Dai,H.,Tao,Y.,Xiao,D.,Zhang,Y.,Wei,Z.,Chen,X.J.Phys.Chem.C 2013,117,18325