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<p>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.</p>

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Physics-based modeling in the new era of enzyme engineering

  • 期刊论文

  • 发表日期：

    2025年4月24日

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  • Christopher Jurich,
  • Qianzhen Shao,
  • Xinchun Ran,
  • Zhongyue J. Yang

摘要

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.