Perspective: Multi-configurational methods in bio-inorganic chemistry

• DOI: 10.48550/arxiv.2405.11553
• Publication Date: 2024-05-19
• Authors: Frederik Kamper J...; Mickaël G. Delcey; Erik Donovan Hede...
• Keywords: Chemical Physics (physics.chem-ph); Chemistry; Physics - Chemical Physics; Transition Elements/chemistry; Quantum Theory; FOS: Physical sciences; Bioinorganic; Metalloproteins/chemistry; Density Functional Theory

Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, oxygen binding. However, accurately modeling electronic properties metalloproteins poses significant challenges due complex nature their configurations strong correlation effects. Multiconfigurational quantum chemistry methods are, principle, most appropriate tools for addressing these challenges, offering capability capture inherent multi-reference character present bio-inorganic systems. Yet computational cost has long hindered wider adoption, making Density Functional Theory (DFT) method choice. advancements over past decade have substantially alleviated this limitation, rendering multiconfigurational more accessible applicable a range In perspective, we discuss some developments how they already been used answer important questions chemistry. We also comment on ongoing field future may evolve.