Department of Physics, Chemistry, and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark.
Department of Chemistry, Lund University, Naturvetarvägen 14, 221 00 Lund, Sweden.
Phys Chem Chem Phys. 2024 Jun 26;26(25):17443-17455. doi: 10.1039/d4cp01297f.
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.
过渡金属离子在许多蛋白质的结构和功能中起着至关重要的作用，有助于催化、电子转移和氧结合等重要的生物过程。然而，由于其电子构型的复杂性和强相关效应，准确地模拟金属蛋白的电子结构和性质具有很大的挑战性。多组态量子化学方法原则上是解决这些挑战的最合适工具，能够捕捉生物无机体系中固有的多参考特征和强电子相关。然而，其计算成本长期以来一直阻碍了更广泛的应用，使得密度泛函理论（DFT）等方法成为首选。然而，过去十年的进展极大地缓解了这一限制，使得多组态量子化学方法更易于使用，并适用于更广泛的生物无机体系。在这篇观点文章中，我们讨论了其中的一些进展，以及它们如何已经被用于回答生物无机化学中一些最重要的问题。我们还评论了该领域正在进行的发展以及该领域的未来可能如何发展。
