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

TL;DR

This paper introduces a tight-binding approach using dihedral orbitals to compute electronic communicability in macromolecular chains, aiding in differentiating protein conformations and secondary structures.

Contribution

The paper develops a novel tight-binding Hamiltonian based on dihedral orbitals and demonstrates its effectiveness in analyzing protein structures.

Findings

Green's function as electronic communicability differentiates protein conformations

Method distinguishes secondary structural features

Approach provides new insights into macromolecular electronic properties

Abstract

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.