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.
摘要：
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。有助于基本的生物过程，如催化，电子转移,和氧结合。然而,准确建模的电子结构和性质的金属蛋白提出了重大的挑战，由于其复杂的性质的电子配置和强的相关效应。多构型量子化学方法是，原则上,应对这些挑战的最合适工具，提供捕获生物无机系统中固有的多参考特性和强电子相关性的能力。然而，它们的计算成本长期以来一直阻碍着更广泛的采用，密度泛函理论(DFT)等方法的选择。然而,过去十年的进步大大减轻了这种限制，呈现多构型量子化学方法更易于访问和适用于更广泛的生物无机系统。从这个角度来看,我们讨论了其中的一些进展，以及它们是如何被用来回答生物无机化学中一些最重要的问题的。我们还评论了该领域的持续发展以及该领域的未来可能如何发展。
