Jurich Christopher, Shao Qianzhen, Ran Xinchun, Yang Zhongyue J
Department of Chemistry, Vanderbilt University, Nashville, TN, USA.
Center for Structural Biology, Vanderbilt University, Nashville, TN, USA.
Nat Comput Sci. 2025 Apr;5(4):279-291. doi: 10.1038/s43588-025-00788-8. Epub 2025 Apr 24.
Enzyme engineering is entering a new era characterized by the integration of computational strategies. While bioinformatics and artificial intelligence methods have been extensively applied to accelerate the screening of function-enhancing mutants, physics-based modeling methods, such as molecular mechanics and quantum mechanics, are essential complements in many objectives. In this Perspective, we highlight how physics-based modeling will help the field of computational enzyme engineering reach its full potential by exploring current developments, unmet challenges and emerging opportunities for tool development.
酶工程正在进入一个以计算策略整合为特征的新时代。虽然生物信息学和人工智能方法已被广泛应用于加速功能增强突变体的筛选，但基于物理的建模方法，如分子力学和量子力学，在许多目标中都是必不可少的补充。在这篇观点文章中，我们通过探索当前的发展、未解决的挑战以及工具开发的新机遇，强调基于物理的建模将如何帮助计算酶工程领域充分发挥其潜力。
