Correlation in Dipeptide Systems form Quantum Information Theory Perspectives

2024/12/04 by Mostafa Javaheri Moghadam, Katharina Bogusławski, Rayna Doucet +3 · 1 voice
Biochemistry, Genetics and Molecular Biology · #Fractal and DNA sequence analysis

paper · pdf · doi:10.26434/chemrxiv-2024-2qs86

openalex publication_date 2024/12/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/14

Abstract

Understanding the electronic structure of amino acids is crucial for understanding protein structure and function. We interfaced quantum information indices and ab initio quantum chemistry methods to quantify the locality correlation between neighboring amino acids. Quantum chemical information from the 1-, 2- and multi-orbital Reduced Density Matrices (RDMs) was employed to extract the mutual information (MI) and reveal local correlation patterns among constituent atoms.

Discussions

• Very happy to have this one in the open doi.org/10.26434/che... We found that mutual information measures are useful to identify spatial correlations in peptide systems, even at the Hartree-Fock or [bsky, 6 points, 2 comments]

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