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

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

2009-05-26

arxiv.org/abs/0905.4099v1

Chem. Phys. Lett. 449 (2007) 216-220

Physics

Chemical Physics

17 pages, 2 figures

Scientific paper

10.1016/j.cplett.2007.10.028

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.

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