Rosta, Edina; (2025) QM/MM free energy calculations for enzyme catalytic reactions. Advances in Quantum Chemistry 10.1016/bs.aiq.2025.03.003. (In press).

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Abstract

Computational enzymology has progressed significantly since its inception, with QM/MM methods remaining central to elucidating enzyme mechanisms by capturing the interplay of electronic structure and protein environments. Enhanced sampling techniques and the integration of machine learning can further augment the accuracy and efficiency of these simulations, with the potential of quantum chemical-based technologies promising future breakthroughs in enzyme design. This work presents a novel perspective emphasizing the synergistic roles of coupled proton transfer (PT) and active site polarization in enhancing catalytic rates, framed within generalized Marcus theory. Modulation of electronic coupling and reorganization energy is highlighted as crucial to enzymatic efficiency. The prevalence of coupled PT across diverse systems underscores its fundamental importance. Despite these advancements, enzyme design remains a formidable challenge, reflecting the complexity of natural catalytic machinery. Further research is essential to fully replicate nature's capabilities, revealing the vast potential for future innovations in biocatalysis.

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