Quantum Proteomics

TL;DR

This paper introduces quantum proteomics, a new interdisciplinary field that uses quantum mechanical calculations to analyze the electronic structures of proteins on a large scale, providing detailed electronic property data.

Contribution

It proposes the concept of quantum proteomics and demonstrates its application by analyzing proteins from a thermophilic bacterium using quantum calculations.

Findings

Electronic structures characterized by energy levels, charges, and dipole moments.

Quantum calculations reveal electronic properties of proteins.

Dipole moments used to differentiate protein electronic structures.

Abstract

We put forward the idea of establishing a novel interdisciplinary field of research at the interface between quantum mechanics and proteomics. The new field, called quantum proteomics, is defined as the large-scale study of the electronic structure of the proteins that define an organism's proteome. The electronic structure of proteins is unveiled with the aid of linear-scaling quantum mechanical calculations. Such calculations provide information about the energy levels of the proteins, the charges of their amino acid side chains, their electrostatic potentials and permanent dipole moments ({\mu}). Since the magnitude of the electric dipole moment of any protein is not null ({\mu}\neq0 Debye), the dipole moment can be employed to characterize the electronic structure of each protein that belongs to an organism's proteome. As an example, we investigate six proteins from the thermophilic bacterium Methanobacterium thermoautotrophicum (Mth) whose atomic structures were characterized by solution NMR spectroscopy.