Issue 25, 2024

Perspective: multi-configurational methods in bio-inorganic chemistry

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.

Graphical abstract: Perspective: multi-configurational methods in bio-inorganic chemistry

Article information

Article type
Perspective
Submitted
28 Бер 2024
Accepted
31 Тра 2024
First published
07 Чер 2024

Phys. Chem. Chem. Phys., 2024,26, 17443-17455

Perspective: multi-configurational methods in bio-inorganic chemistry

F. K. Jørgensen, M. G. Delcey and E. D. Hedegård, Phys. Chem. Chem. Phys., 2024, 26, 17443 DOI: 10.1039/D4CP01297F

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