Perspective: Multi-configurational methods in bio-inorganic chemistry

TL;DR

This paper discusses recent advances in multiconfigurational quantum chemistry methods that improve the modeling of complex bio-inorganic systems, enabling more accurate insights into metalloproteins' electronic structures.

Contribution

It reviews recent methodological developments that have made multiconfigurational methods more accessible for bio-inorganic chemistry applications.

Findings

Recent advancements have reduced computational costs.

Multiconfigurational methods are increasingly used to study metalloproteins.

These methods provide better accuracy for electronic structure modeling.

Abstract

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