QMProt: A Comprehensive Dataset of Quantum Properties for Proteins

TL;DR

QMProt is a new dataset providing detailed quantum and physicochemical data for 45 amino acid molecules, supporting quantum computing applications in protein research and molecular simulations.

Contribution

It introduces QMProt, a comprehensive, publicly accessible dataset of quantum properties for amino acids, enabling advanced quantum-based molecular analysis.

Findings

Includes data for all 20 amino acids and structural elements

Provides molecular Hamiltonians, energies, and properties

Supports quantum computing applications in biology

Abstract

We introduce Quantum Mechanics for Proteins (QMProt), a dataset developed to support quantum computing applications in protein research. QMProt contains precise quantum-mechanical and physicochemical data, enabling accurate characterization of biomolecules and supporting advanced computational methods like molecular fragmentation and reassembly. The dataset includes 45 molecules covering all 20 essential human amino acids and their core structural elements: amino terminal groups, carboxyl terminal groups, alpha carbons, and unique side chains. QMProt primarily features organic molecules with up to 15 non-hydrogen atoms (C, N, O, S), offering comprehensive molecular Hamiltonians, ground state energies, and detailed physicochemical properties. Publicly accessible, QMProt aims to enhance reproducibility and advance quantum-enhanced simulations in molecular biology, biochemistry, and drug discovery.