QMProt: A Comprehensive Dataset of Quantum Properties for Proteins

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 the 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 to enhance reproducibility and advance quantum simulations in molecular biology, biochemistry, and drug discovery.