Tight-binding 'dihedral orbitals' approach to electronic communicability in macromolecular chains

被引：4

作者：

Estrada, Ernesto ^{[1
]}

Hatano, Naomichi ^{[2
]}

机构：

[1] Univ Santiago de Compostela, Edificio CACTUS, RIAIDT, Xrays Unit,Complex Syst Res Grp, E-15706 Santiago, Spain

[2] Univ Tokyo, Inst Ind Sci, Tokyo, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 449卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2007.10.028

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An electronic orbital of a dihedral angle of a molecular chain is introduced. A tight-binding Hamiltonian on the basis of the dihedral orbitals is defined. This yields the Green's function between two dihedral angles of the chain. It is revealed that the Green's function, which we refer to as the electronic communicability, is useful in differentiating protein molecules of different types of conformation and secondary structure. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：216 / 220

页数：5

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