Divide and Correlate: Mapping Electronic Correlations in Proteins via Local Cut-Wise Reconstruction

This study quantifies electronic correlations in the insulin protein using mutual information (MI) to evaluate interatomic and inter-residue interaction strength. More specifically, we introduced and analyzed a cut-wise approach rooted in the principle of quantum locality, assuming that electronic correlations decay rapidly with distance. Through localized DFT calculations on 49 overlapping spherical cuts, we reconstruct global mutual informa- tion matrices at both the atomic and residue levels. This method captures biochemically meaningful features while closely matching results from full-protein DFT calculations, demonstrating the scalability of quantum correlation analysis for large biomolecular systems. The framework sets the stage for future applications in protein–ligand interaction modeling, pharmacophore development, and quantum-enhanced drug discovery.