Chem Commun (Camb). 2026 Jan 26. doi: 10.1039/d5cc04161a. Online ahead of print.
ABSTRACT
We introduce a scalable method to quantify electronic correlations in insulin using mutual information (MI), characterizing interatomic and inter-residue interactions. A cut-wise strategy, based on the locality and decay of electronic correlations, combines localized density functional theory (DFT) calculations on 51 overlapping spherical cuts to reconstruct global MI matrices. The approach accurately reproduces key biochemical features and aligns with full-protein DFT results, enabling efficient quantum correlation analysis for large biomolecules. This framework supports future applications in protein-ligand modeling, pharmacophore design, and quantum-enhanced drug discovery.
PMID:41582663 | DOI:10.1039/d5cc04161a
