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In this study, we introduce fragment-wise mutual information (FMI) as a quantum information-based tool to quantify interatomic correlations in peptides. By extending mutual information (MI) analysis to amino acid fragments, FMI provides a detailed map of electronic interactions beyond classical descriptors, such as van der Waals forces. We first validated FMI on 400 dipeptides, demonstrating a correlation with the atomization and bonding energies. Expanding this approach to the 10-mer Neh2 peptide, we analyze molecular dynamics (MD) simulations and reveal how interatomic correlations evolve during folding. Our results show that FMI distinguishes stabilizing interactions such as salt bridges and variable hydrogen-bond strengths, providing deeper insight into peptide stability. These findings suggest that FMI could enhance molecular modeling and force-field development by incorporating quantum electronic effects into biomolecular analysis.<\/jats:p>","DOI":"10.1021\/acsomega.6c01167","type":"journal-article","created":{"date-parts":[[2026,7,17]],"date-time":"2026-07-17T23:44:24Z","timestamp":1784331864000},"page":"44761-44774","source":"Crossref","is-referenced-by-count":0,"title":["From Dipeptide\nSystems to Polypeptides: Evolution\nof Mutual Information"],"prefix":"10.1021","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-1415-9867","authenticated-orcid":true,"given":"Mostafa","family":"Javaheri Moghadam","sequence":"first","affiliation":[{"name":"University of New Brunswick , , 30 Dineen Dr , ,","place":["Fredericton, Canada, E3B 5A3"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7793-1151","authenticated-orcid":true,"given":"Katharina","family":"Boguslawski","sequence":"additional","affiliation":[{"name":"Nicolaus Copernicus University in Torun\u0301 , , Grudzia\u0327dzka 5 , ,","place":["Torun\u0301, Poland, 87-100"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6347-878X","authenticated-orcid":true,"given":"Pawe\u0142","family":"Tecmer","sequence":"additional","affiliation":[{"name":"Nicolaus Copernicus University in Torun\u0301 , , Grudzia\u0327dzka 5 , ,","place":["Torun\u0301, Poland, 87-100"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7933-3227","authenticated-orcid":true,"given":"Stijn","family":"De Baerdemacker","sequence":"additional","affiliation":[{"name":"University of New Brunswick , , 30 Dineen Dr , ,","place":["Fredericton, Canada, E3B 5A3"]},{"name":"University of New Brunswick , , 30 Dineen Dr , ,","place":["Fredericton, Canada, E3B 5A3"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,17]]},"reference":[{"key":"2026080409260854500_cit1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.69.2863","article-title":"Density\nmatrix formulation for quantum renormalization groups","volume":"69","author":"White","year":"1992","journal-title":"Phys. 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