This review highlights insights gained from computational studies on protein-metal recognition. We systematically dissect the various factors governing metal binding affinity and selectivity in proteins starting from (a) the intrinsic properties of the metal and neighboring metal cations (if present), to (b) the primary coordination sphere, (c) the second coordination shell, (d) the protein matrix, (e) the bulk solvent, and (f) competing non-protein ligands from the surrounding biological environment. The results herein reveal the fundamental principles and the molecular bases underlying protein-metal recognition, which serve as a guide to engineer novel metalloproteins with programmed properties.

中文翻译：

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金属蛋白中的金属结合亲和力和选择性：来自计算研究的见解。

这篇综述重点介绍了从蛋白质-金属识别的计算研究中获得的见解。我们系统地剖析蛋白质中控制金属结合亲和力和选择性的各种因素，从（a）金属和邻近金属阳离子的内在特性（如果存在）到（b）主要配位体，（c）第二配位壳，（d）蛋白质基质，（e）主体溶剂和（f）来自周围生物环境的竞争性非蛋白质配体。本文的结果揭示了蛋白质-金属识别基础的基本原理和分子基础，可作为对具有编程特性的新型金属蛋白进行工程设计的指南。